methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate

C23H33NO6 — CID 132558026

IUPACmethyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccccc2)COC2(C[C@@H](C)CC[C@@H]2C(C)C)OC1
InChIInChI=1S/C23H33NO6/c1-16(2)19-11-10-17(3)12-23(19)29-14-22(15-30-23,20(25)27-4)24-21(26)28-13-18-8-6-5-7-9-18/h5-9,16-17,19H,10-15H2,1-4H3,(H,24,26)/t17-,19+,22?,23?/m0/s1
InChIKeyQEUGMWRKFWGKKW-SWIMNWDESA-N
MW419.52 g/mol
LogP3.66
Rot. Bonds5

About methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate

methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate (PubChem CID 132558026) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate
PubChem CID132558026
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Namemethyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccccc2)COC2(C[C@@H](C)CC[C@@H]2C(C)C)OC1
InChIInChI=1S/C23H33NO6/c1-16(2)19-11-10-17(3)12-23(19)29-14-22(15-30-23,20(25)27-4)24-21(26)28-13-18-8-6-5-7-9-18/h5-9,16-17,19H,10-15H2,1-4H3,(H,24,26)/t17-,19+,22?,23?/m0/s1
InChIKeyQEUGMWRKFWGKKW-SWIMNWDESA-N
XLogP3.66
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101481496
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate (CID 132558026) is methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate is COC(=O)C1(NC(=O)OCc2ccccc2)COC2(C[C@@H](C)CC[C@@H]2C(C)C)OC1.
What is the InChIKey of methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate?
The InChIKey is QEUGMWRKFWGKKW-SWIMNWDESA-N. The full InChI is InChI=1S/C23H33NO6/c1-16(2)19-11-10-17(3)12-23(19)29-14-22(15-30-23,20(25)27-4)24-21(26)28-13-18-8-6-5-7-9-18/h5-9,16-17,19H,10-15H2,1-4H3,(H,24,26)/t17-,19+,22?,23?/m0/s1.
What are the key properties of methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate?
methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 132558026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).