tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C29H37ClN4O8S — CID 146584116

IUPACtert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)COC1(C)C
InChIInChI=1S/C29H37ClN4O8S/c1-27(2,3)42-26(36)33-24(18-41-28(33,4)5)25(35)31-29(17-20-7-9-21(30)10-8-20)15-6-16-32(19-29)43(39,40)23-13-11-22(12-14-23)34(37)38/h7-14,24H,6,15-19H2,1-5H3,(H,31,35)/t24-,29+/m0/s1
InChIKeyKGRWPPUEBNUQST-PWUYWRBVSA-N
MW637.16 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 146584116) has the molecular formula C29H37ClN4O8S and a molecular weight of 637.16 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID146584116
Molecular FormulaC29H37ClN4O8S
Molecular Weight637.16 g/mol
Exact Mass636.20
IUPAC Nametert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)COC1(C)C
InChIInChI=1S/C29H37ClN4O8S/c1-27(2,3)42-26(36)33-24(18-41-28(33,4)5)25(35)31-29(17-20-7-9-21(30)10-8-20)15-6-16-32(19-29)43(39,40)23-13-11-22(12-14-23)34(37)38/h7-14,24H,6,15-19H2,1-5H3,(H,31,35)/t24-,29+/m0/s1
InChIKeyKGRWPPUEBNUQST-PWUYWRBVSA-N
XLogP4.50
TPSA148.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.16
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 146584116) is tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KGRWPPUEBNUQST-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H37ClN4O8S/c1-27(2,3)42-26(36)33-24(18-41-28(33,4)5)25(35)31-29(17-20-7-9-21(30)10-8-20)15-6-16-32(19-29)43(39,40)23-13-11-22(12-14-23)34(37)38/h7-14,24H,6,15-19H2,1-5H3,(H,31,35)/t24-,29+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 637.16 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(3R)-3-[(4-chlorophenyl)methyl]-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 146584116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).