methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate

C16H19ClN2O4 — CID 118786767

IUPACmethyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@H]3CC[C@@H](C2)C3O)cc1Cl
InChIInChI=1S/C16H19ClN2O4/c1-23-15(21)12-5-4-11(6-13(12)17)18-16(22)19-7-9-2-3-10(8-19)14(9)20/h4-6,9-10,14,20H,2-3,7-8H2,1H3,(H,18,22)/t9-,10+,14?
InChIKeyPNRTUSNQLZRITA-XFLKPENQSA-N
MW338.79 g/mol
LogP2.36
Rot. Bonds2

About methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate

methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate (PubChem CID 118786767) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate
PubChem CID118786767
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Namemethyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@H]3CC[C@@H](C2)C3O)cc1Cl
InChIInChI=1S/C16H19ClN2O4/c1-23-15(21)12-5-4-11(6-13(12)17)18-16(22)19-7-9-2-3-10(8-19)14(9)20/h4-6,9-10,14,20H,2-3,7-8H2,1H3,(H,18,22)/t9-,10+,14?
InChIKeyPNRTUSNQLZRITA-XFLKPENQSA-N
XLogP2.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 97274178
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119794128
9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 154017773
(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide
CID 166251013
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
CID 119329500
methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate
CID 97433884

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate (CID 118786767) is methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2C[C@H]3CC[C@@H](C2)C3O)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate?
The InChIKey is PNRTUSNQLZRITA-XFLKPENQSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-23-15(21)12-5-4-11(6-13(12)17)18-16(22)19-7-9-2-3-10(8-19)14(9)20/h4-6,9-10,14,20H,2-3,7-8H2,1H3,(H,18,22)/t9-,10+,14?.
What are the key properties of methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate?
methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate has a molecular weight of 338.79 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate is sourced from PubChem (CID 118786767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).