tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate

C30H40FN3O5 — CID 69174347

IUPACtert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate
SMILESCOC(C[C@@H]1[C@@H](C(=O)c2ccccc2)CNC[C@H]1C(CC(N)=O)NC(=O)OC(C)(C)C)c1cccc(F)c1C
InChIInChI=1S/C30H40FN3O5/c1-18-20(12-9-13-24(18)31)26(38-5)14-21-22(25(15-27(32)35)34-29(37)39-30(2,3)4)16-33-17-23(21)28(36)19-10-7-6-8-11-19/h6-13,21-23,25-26,33H,14-17H2,1-5H3,(H2,32,35)(H,34,37)/t21-,22+,23-,25?,26?/m0/s1
InChIKeyXTMQQVQWDQOYSZ-LTFOVQEUSA-N
MW541.66 g/mol
LogP4.32
Rot. Bonds10

About tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate (PubChem CID 69174347) has the molecular formula C30H40FN3O5 and a molecular weight of 541.66 g/mol. Its IUPAC name is tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate
PubChem CID69174347
Molecular FormulaC30H40FN3O5
Molecular Weight541.66 g/mol
Exact Mass541.30
IUPAC Nametert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate
SMILESCOC(C[C@@H]1[C@@H](C(=O)c2ccccc2)CNC[C@H]1C(CC(N)=O)NC(=O)OC(C)(C)C)c1cccc(F)c1C
InChIInChI=1S/C30H40FN3O5/c1-18-20(12-9-13-24(18)31)26(38-5)14-21-22(25(15-27(32)35)34-29(37)39-30(2,3)4)16-33-17-23(21)28(36)19-10-7-6-8-11-19/h6-13,21-23,25-26,33H,14-17H2,1-5H3,(H2,32,35)(H,34,37)/t21-,22+,23-,25?,26?/m0/s1
InChIKeyXTMQQVQWDQOYSZ-LTFOVQEUSA-N
XLogP4.32
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]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

methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate
CID 144942779
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
(3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 95170386
(3S)-3-(2-fluorophenyl)-3-methoxy-1-phenylpropan-1-one
CID 102007024
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate
CID 104856603
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate (CID 69174347) is tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate is COC(C[C@@H]1[C@@H](C(=O)c2ccccc2)CNC[C@H]1C(CC(N)=O)NC(=O)OC(C)(C)C)c1cccc(F)c1C.
What is the InChIKey of tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate?
The InChIKey is XTMQQVQWDQOYSZ-LTFOVQEUSA-N. The full InChI is InChI=1S/C30H40FN3O5/c1-18-20(12-9-13-24(18)31)26(38-5)14-21-22(25(15-27(32)35)34-29(37)39-30(2,3)4)16-33-17-23(21)28(36)19-10-7-6-8-11-19/h6-13,21-23,25-26,33H,14-17H2,1-5H3,(H2,32,35)(H,34,37)/t21-,22+,23-,25?,26?/m0/s1.
What are the key properties of tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate has a molecular weight of 541.66 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 69174347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).