(1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H25NO5 — CID 51009873

IUPAC(1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H25NO5/c1-11(2)10-26-20(25)12-5-7-15(8-6-12)21-18(22)16-13-3-4-14(9-13)17(16)19(23)24/h5-8,11,13-14,16-17H,3-4,9-10H2,1-2H3,(H,21,22)(H,23,24)/t13-,14-,16-,17+/m0/s1
InChIKeyQMONODGLYWIECW-NXNVCVFFSA-N
MW359.42 g/mol
LogP3.18
Rot. Bonds6

About (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51009873) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51009873
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H25NO5/c1-11(2)10-26-20(25)12-5-7-15(8-6-12)21-18(22)16-13-3-4-14(9-13)17(16)19(23)24/h5-8,11,13-14,16-17H,3-4,9-10H2,1-2H3,(H,21,22)(H,23,24)/t13-,14-,16-,17+/m0/s1
InChIKeyQMONODGLYWIECW-NXNVCVFFSA-N
XLogP3.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98280457
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 98256426
2-methylpropyl 4-[[(1S,2R,3S,6S,7R,9R)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 41133003
2-methylpropyl 4-[[(1R,2R,3S,6S,7R,9R)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 98254679
(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558016
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
(2R,3S)-3-(phenylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 1400202
2-methylpropyl 4-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 9004431
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636498

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51009873) is (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QMONODGLYWIECW-NXNVCVFFSA-N. The full InChI is InChI=1S/C20H25NO5/c1-11(2)10-26-20(25)12-5-7-15(8-6-12)21-18(22)16-13-3-4-14(9-13)17(16)19(23)24/h5-8,11,13-14,16-17H,3-4,9-10H2,1-2H3,(H,21,22)(H,23,24)/t13-,14-,16-,17+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51009873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).