benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate

C27H36FN3O5 — CID 68577444

IUPACbenzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](CN1CCC(Oc2ccc(F)cc2)CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36FN3O5/c1-27(2,3)36-25(32)29-17-22(30-26(33)34-19-20-7-5-4-6-8-20)18-31-15-13-24(14-16-31)35-23-11-9-21(28)10-12-23/h4-12,22,24H,13-19H2,1-3H3,(H,29,32)(H,30,33)/t22-/m1/s1
InChIKeyYKGHVLWQYMNHKI-JOCHJYFZSA-N
MW501.60 g/mol
LogP4.49
Rot. Bonds9

About benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate

benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate (PubChem CID 68577444) has the molecular formula C27H36FN3O5 and a molecular weight of 501.60 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
PubChem CID68577444
Molecular FormulaC27H36FN3O5
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Namebenzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](CN1CCC(Oc2ccc(F)cc2)CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36FN3O5/c1-27(2,3)36-25(32)29-17-22(30-26(33)34-19-20-7-5-4-6-8-20)18-31-15-13-24(14-16-31)35-23-11-9-21(28)10-12-23/h4-12,22,24H,13-19H2,1-3H3,(H,29,32)(H,30,33)/t22-/m1/s1
InChIKeyYKGHVLWQYMNHKI-JOCHJYFZSA-N
XLogP4.49
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-ylpropyl]carbamate
CID 50986379
tert-butyl N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-phenylpropan-2-yl]carbamate
CID 68815866
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
benzyl N-[1-(4-methylpiperidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 173218035
tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70822540
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 59008227

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate (CID 68577444) is benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC[C@H](CN1CCC(Oc2ccc(F)cc2)CC1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The InChIKey is YKGHVLWQYMNHKI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36FN3O5/c1-27(2,3)36-25(32)29-17-22(30-26(33)34-19-20-7-5-4-6-8-20)18-31-15-13-24(14-16-31)35-23-11-9-21(28)10-12-23/h4-12,22,24H,13-19H2,1-3H3,(H,29,32)(H,30,33)/t22-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate has a molecular weight of 501.60 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate is sourced from PubChem (CID 68577444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).