methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C23H24Cl2N2O4 — CID 100778413

IUPACmethyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1
InChIInChI=1S/C23H24Cl2N2O4/c1-30-23(29)21-14-27(19-9-2-3-10-20(19)31-21)22(28)15-6-5-11-26(12-15)13-16-17(24)7-4-8-18(16)25/h2-4,7-10,15,21H,5-6,11-14H2,1H3/t15-,21-/m1/s1
InChIKeyQFTTXOUHRKZTJO-QVKFZJNVSA-N
MW463.36 g/mol
LogP4.17
Rot. Bonds4

About methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100778413) has the molecular formula C23H24Cl2N2O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100778413
Molecular FormulaC23H24Cl2N2O4
Molecular Weight463.36 g/mol
Exact Mass462.11
IUPAC Namemethyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1
InChIInChI=1S/C23H24Cl2N2O4/c1-30-23(29)21-14-27(19-9-2-3-10-20(19)31-21)22(28)15-6-5-11-26(12-15)13-16-17(24)7-4-8-18(16)25/h2-4,7-10,15,21H,5-6,11-14H2,1H3/t15-,21-/m1/s1
InChIKeyQFTTXOUHRKZTJO-QVKFZJNVSA-N
XLogP4.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)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-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125062272
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
(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
(2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778040
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-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125049670
methyl (2R)-4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125048331
(2R)-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778050
4-[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159240
[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 93490177

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100778413) is methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is QFTTXOUHRKZTJO-QVKFZJNVSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4/c1-30-23(29)21-14-27(19-9-2-3-10-20(19)31-21)22(28)15-6-5-11-26(12-15)13-16-17(24)7-4-8-18(16)25/h2-4,7-10,15,21H,5-6,11-14H2,1H3/t15-,21-/m1/s1.
What are the key properties of methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100778413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).