methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C23H25ClN2O4 — CID 125062272

IUPACmethyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)c2ccccc2O1
InChIInChI=1S/C23H25ClN2O4/c1-29-23(28)21-15-26(19-6-2-3-7-20(19)30-21)22(27)17-5-4-12-25(14-17)13-16-8-10-18(24)11-9-16/h2-3,6-11,17,21H,4-5,12-15H2,1H3/t17-,21+/m0/s1
InChIKeyIOUMJKRXAIVOLK-LAUBAEHRSA-N
MW428.92 g/mol
LogP3.52
Rot. Bonds4

About methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 125062272) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID125062272
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Namemethyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)c2ccccc2O1
InChIInChI=1S/C23H25ClN2O4/c1-29-23(28)21-15-26(19-6-2-3-7-20(19)30-21)22(27)17-5-4-12-25(14-17)13-16-8-10-18(24)11-9-16/h2-3,6-11,17,21H,4-5,12-15H2,1H3/t17-,21+/m0/s1
InChIKeyIOUMJKRXAIVOLK-LAUBAEHRSA-N
XLogP3.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100778413
(2S)-N-benzyl-4-[(3R)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100777334
(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061905
(2R)-4-[(3S)-1-benzylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063336
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
(2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778040
4-[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159240
(2R)-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778050
methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125049670
methyl (2R)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800661
methyl (2R)-4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125048331
methyl (2R)-4-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100796083

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 125062272) is methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is IOUMJKRXAIVOLK-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-29-23(28)21-15-26(19-6-2-3-7-20(19)30-21)22(27)17-5-4-12-25(14-17)13-16-8-10-18(24)11-9-16/h2-3,6-11,17,21H,4-5,12-15H2,1H3/t17-,21+/m0/s1.
What are the key properties of methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 125062272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).