3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C29H43NO7 — CID 10052294

IUPAC3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(=O)OCCCC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C29H43NO7/c1-28(2,3)37-27(33)30-23(19-21-13-8-6-9-14-21)25(36-29(30,4)5)26(32)34-18-12-17-24(31)35-20-22-15-10-7-11-16-22/h7,10-11,15-16,21,23,25H,6,8-9,12-14,17-20H2,1-5H3/t23-,25+/m0/s1
InChIKeyQATVNORCZFJWAJ-UKILVPOCSA-N
MW517.66 g/mol
LogP5.76
Rot. Bonds9

About 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 10052294) has the molecular formula C29H43NO7 and a molecular weight of 517.66 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID10052294
Molecular FormulaC29H43NO7
Molecular Weight517.66 g/mol
Exact Mass517.30
IUPAC Name3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(=O)OCCCC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C29H43NO7/c1-28(2,3)37-27(33)30-23(19-21-13-8-6-9-14-21)25(36-29(30,4)5)26(32)34-18-12-17-24(31)35-20-22-15-10-7-11-16-22/h7,10-11,15-16,21,23,25H,6,8-9,12-14,17-20H2,1-5H3/t23-,25+/m0/s1
InChIKeyQATVNORCZFJWAJ-UKILVPOCSA-N
XLogP5.76
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate 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

(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
B5167
CID 207090
2-(1-Methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride
CID 44522604
(1-Methylpyrrolidin-2-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrobromide
CID 44522998
(1-Methylpyrrolidin-2-yl)methyl butoxy(diphenyl)acetate--hydrogen chloride (1/1)
CID 44523072
(1-Propan-2-ylpyrrolidin-2-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrobromide
CID 44523100
2-(1-Methylpyrrolidin-2-yl)ethyl 2-methoxy-2,2-diphenylacetate;hydrochloride
CID 44523146
(2S,5R,8S,11R,14S,17R,20S,23R)-7,11,13,19-tetramethyl-2,8,14,20-tetrakis(2-methylpropyl)-5,17-diphenyl-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[21.2.1]hexacosane-3,6,9,12,15,18,21,26-octone
CID 44305276
[(4R,5S)-3-butyl-4-(cyclohexylmethyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413268
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413292
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl cyclohexanecarboxylate
CID 44413293

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 10052294) is 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(=O)OCCCC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is QATVNORCZFJWAJ-UKILVPOCSA-N. The full InChI is InChI=1S/C29H43NO7/c1-28(2,3)37-27(33)30-23(19-21-13-8-6-9-14-21)25(36-29(30,4)5)26(32)34-18-12-17-24(31)35-20-22-15-10-7-11-16-22/h7,10-11,15-16,21,23,25H,6,8-9,12-14,17-20H2,1-5H3/t23-,25+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 517.66 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 10052294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).