tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

C31H35NO4 — CID 11005414

IUPACtert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C31H35NO4/c1-31(2,3)36-30(34)32(22-25-17-11-6-12-18-25)27(20-24-15-9-5-10-16-24)28-21-26(29(33)35-28)19-23-13-7-4-8-14-23/h4-18,26-28H,19-22H2,1-3H3/t26-,27+,28+/m1/s1
InChIKeyZZPVXLNRLJCNBV-PKTNWEFCSA-N
MW485.62 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 11005414) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID11005414
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Nametert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C31H35NO4/c1-31(2,3)36-30(34)32(22-25-17-11-6-12-18-25)27(20-24-15-9-5-10-16-24)28-21-26(29(33)35-28)19-23-13-7-4-8-14-23/h4-18,26-28H,19-22H2,1-3H3/t26-,27+,28+/m1/s1
InChIKeyZZPVXLNRLJCNBV-PKTNWEFCSA-N
XLogP6.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]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

5-[[Benzyl(ethyl)amino]methyl]-3,3-diphenyl-tetrahydrofuran-2-one
CID 488954
(3S,5S,1'S)-3-benzyl-5-[1'-(tert-butoxycarbonylamino)--2'-phenylethyl]-4,5-dihydrofuran-2(3H)-one
CID 10000778
ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11439134
tert-butyl N-[(1S)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 67762757
tert-butyl N-[(1S)-1-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 10787884
tert-butyl N-[(S)-cyclohexyl-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]methyl]carbamate
CID 57100856
(2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylic acid 1-t-butyl ester 2-ethyl ester
CID 67372399
(2R,5S)-5-(3,4,5-trifluorophenyl)-pyrrolidine-1,2-dicarboxylic acid 1-t-butyl ester 2-ethyl ester
CID 67374560
(2R,5S)-5-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylic acid 1-t-butyl ester 2-ethyl ester
CID 67374625
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67459980
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67462987
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67462990

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (CID 11005414) is tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is ZZPVXLNRLJCNBV-PKTNWEFCSA-N. The full InChI is InChI=1S/C31H35NO4/c1-31(2,3)36-30(34)32(22-25-17-11-6-12-18-25)27(20-24-15-9-5-10-16-24)28-21-26(29(33)35-28)19-23-13-7-4-8-14-23/h4-18,26-28H,19-22H2,1-3H3/t26-,27+,28+/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 485.62 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 11005414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).