tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C29H37N3O7 — CID 53486918

IUPACtert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCC(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H37N3O7/c1-28(2,3)38-25(34)30-22-14-12-20(17-23(22)31-26(35)39-29(4,5)6)13-15-24(33)32-21(18-37-27(32)36)16-19-10-8-7-9-11-19/h7-12,14,17,21H,13,15-16,18H2,1-6H3,(H,30,34)(H,31,35)/t21-/m1/s1
InChIKeyUEDSWTJEMAYSEZ-OAQYLSRUSA-N
MW539.63 g/mol
LogP5.90
Rot. Bonds7

About tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 53486918) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
PubChem CID53486918
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC Nametert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCC(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H37N3O7/c1-28(2,3)38-25(34)30-22-14-12-20(17-23(22)31-26(35)39-29(4,5)6)13-15-24(33)32-21(18-37-27(32)36)16-19-10-8-7-9-11-19/h7-12,14,17,21H,13,15-16,18H2,1-6H3,(H,30,34)(H,31,35)/t21-/m1/s1
InChIKeyUEDSWTJEMAYSEZ-OAQYLSRUSA-N
XLogP5.90
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutyl]-2-pyridinyl]carbamate
CID 22940646
tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]phenyl]-N-methylcarbamate
CID 53486929
tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate
CID 102599818
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
(4R)-4-benzyl-3-[3-(4-bromophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 57045887
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
tert-butyl (4S)-4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane
CID 142046249
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
(4S)-4-benzyl-3-(4-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 10592004
tert-butyl N-[(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutyl]carbamate
CID 15675051
tert-butyl (4S)-4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;prop-1-ene
CID 90818541
4-benzyl-3-(3-hydroxy-3-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 118938439

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 53486918) is tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCC(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The InChIKey is UEDSWTJEMAYSEZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-28(2,3)38-25(34)30-22-14-12-20(17-23(22)31-26(35)39-29(4,5)6)13-15-24(33)32-21(18-37-27(32)36)16-19-10-8-7-9-11-19/h7-12,14,17,21H,13,15-16,18H2,1-6H3,(H,30,34)(H,31,35)/t21-/m1/s1.
What are the key properties of tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 539.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 53486918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).