(1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid

C19H24FNO4 — CID 142310427

IUPAC(1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid
SMILESCc1cc(F)cc([C@]23CC2CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C19H24FNO4/c1-11-5-12(7-14(20)6-11)19-9-13(19)8-15(16(22)23)21(10-19)17(24)25-18(2,3)4/h5-7,13,15H,8-10H2,1-4H3,(H,22,23)/t13?,15?,19-/m1/s1
InChIKeyJCACSYVNXPPLQQ-TYJKZOGGSA-N
MW349.40 g/mol
LogP3.49
Rot. Bonds2

About (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid

(1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid (PubChem CID 142310427) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid
PubChem CID142310427
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name(1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid
SMILESCc1cc(F)cc([C@]23CC2CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C19H24FNO4/c1-11-5-12(7-14(20)6-11)19-9-13(19)8-15(16(22)23)21(10-19)17(24)25-18(2,3)4/h5-7,13,15H,8-10H2,1-4H3,(H,22,23)/t13?,15?,19-/m1/s1
InChIKeyJCACSYVNXPPLQQ-TYJKZOGGSA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea
CID 160691510
tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 138682134
tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile
CID 159173406
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
(5S)-5-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 134368150
(2S,4R)-4-[(1S)-2,2-difluorocyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337745
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The IUPAC name of (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid (CID 142310427) is (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid.
What is the SMILES notation for (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The canonical SMILES for (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid is Cc1cc(F)cc([C@]23CC2CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)c1.
What is the InChIKey of (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The InChIKey is JCACSYVNXPPLQQ-TYJKZOGGSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-11-5-12(7-14(20)6-11)19-9-13(19)8-15(16(22)23)21(10-19)17(24)25-18(2,3)4/h5-7,13,15H,8-10H2,1-4H3,(H,22,23)/t13?,15?,19-/m1/s1.
What are the key properties of (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid?
(1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid has a molecular weight of 349.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid is sourced from PubChem (CID 142310427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).