benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate

C61H75IN6O10Sn — CID 158265983

IUPACbenzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cncc(OC[C@@H]3CCN3C(=O)OCc3ccccc3)c2)c1.CC(C)(C)OC(=O)NCc1cccc(I)c1.C[Sn](C)(C)c1cncc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H33N3O5.C17H17N2O3.C12H16INO2.3CH3.Sn/c1-29(2,3)37-27(33)31-16-22-10-7-11-23(14-22)24-15-26(18-30-17-24)35-20-25-12-13-32(25)28(34)36-19-21-8-5-4-6-9-21;20-17(22-12-14-5-2-1-3-6-14)19-10-8-15(19)13-21-16-7-4-9-18-11-16;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;;;;/h4-11,14-15,17-18,25H,12-13,16,19-20H2,1-3H3,(H,31,33);1-3,5-7,9,11,15H,8,10,12-13H2;4-7H,8H2,1-3H3,(H,14,15);3*1H3;/t25-;15-;;;;;/m00...../s1
InChIKeyGILFCRMNWRVDGF-VNKSIUDMSA-N
MW1297.92 g/mol
LogP12.30
Rot. Bonds16

About benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate

benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate (PubChem CID 158265983) has the molecular formula C61H75IN6O10Sn and a molecular weight of 1297.92 g/mol. Its IUPAC name is benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate
PubChem CID158265983
Molecular FormulaC61H75IN6O10Sn
Molecular Weight1297.92 g/mol
Exact Mass1298.36
IUPAC Namebenzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cncc(OC[C@@H]3CCN3C(=O)OCc3ccccc3)c2)c1.CC(C)(C)OC(=O)NCc1cccc(I)c1.C[Sn](C)(C)c1cncc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H33N3O5.C17H17N2O3.C12H16INO2.3CH3.Sn/c1-29(2,3)37-27(33)31-16-22-10-7-11-23(14-22)24-15-26(18-30-17-24)35-20-25-12-13-32(25)28(34)36-19-21-8-5-4-6-9-21;20-17(22-12-14-5-2-1-3-6-14)19-10-8-15(19)13-21-16-7-4-9-18-11-16;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;;;;/h4-11,14-15,17-18,25H,12-13,16,19-20H2,1-3H3,(H,31,33);1-3,5-7,9,11,15H,8,10,12-13H2;4-7H,8H2,1-3H3,(H,14,15);3*1H3;/t25-;15-;;;;;/m00...../s1
InChIKeyGILFCRMNWRVDGF-VNKSIUDMSA-N
XLogP12.30
TPSA179.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.92
LogP ≤ 512.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate?
The IUPAC name of benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate (CID 158265983) is benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate.
What is the SMILES notation for benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate?
The canonical SMILES for benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2cncc(OC[C@@H]3CCN3C(=O)OCc3ccccc3)c2)c1.CC(C)(C)OC(=O)NCc1cccc(I)c1.C[Sn](C)(C)c1cncc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate?
The InChIKey is GILFCRMNWRVDGF-VNKSIUDMSA-N. The full InChI is InChI=1S/C29H33N3O5.C17H17N2O3.C12H16INO2.3CH3.Sn/c1-29(2,3)37-27(33)31-16-22-10-7-11-23(14-22)24-15-26(18-30-17-24)35-20-25-12-13-32(25)28(34)36-19-21-8-5-4-6-9-21;20-17(22-12-14-5-2-1-3-6-14)19-10-8-15(19)13-21-16-7-4-9-18-11-16;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;;;;/h4-11,14-15,17-18,25H,12-13,16,19-20H2,1-3H3,(H,31,33);1-3,5-7,9,11,15H,8,10,12-13H2;4-7H,8H2,1-3H3,(H,14,15);3*1H3;/t25-;15-;;;;;/m00...../s1.
What are the key properties of benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate?
benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate has a molecular weight of 1297.92 g/mol, XLogP of 12.30, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate is sourced from PubChem (CID 158265983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).