(1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid

C18H21NO4 — CID 123153497

IUPAC(1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESCOc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C21CC1
InChIInChI=1S/C18H21NO4/c1-23-13-5-3-2-4-12(13)19-16(20)14-10-6-7-11(15(14)17(21)22)18(10)8-9-18/h2-5,10-11,14-15H,6-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+,14+,15-/m0/s1
InChIKeyXNXZLMKMKDAAAX-DRABBMOASA-N
MW315.37 g/mol
LogP2.77
Rot. Bonds4

About (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid

(1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 123153497) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID123153497
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESCOc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C21CC1
InChIInChI=1S/C18H21NO4/c1-23-13-5-3-2-4-12(13)19-16(20)14-10-6-7-11(15(14)17(21)22)18(10)8-9-18/h2-5,10-11,14-15H,6-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+,14+,15-/m0/s1
InChIKeyXNXZLMKMKDAAAX-DRABBMOASA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98171799
(1S,2S,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11871163
(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341
(1R,2R,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052094
(1R,2S,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052092
(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1107913
2-hydroxy-N-(2-methoxyphenyl)cyclopentane-1-carboxamide
CID 110013580
(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 67495570
4-N-(2-chlorophenyl)-1-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109150938
phenyl (2R)-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 800862

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (CID 123153497) is (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is COc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C21CC1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is XNXZLMKMKDAAAX-DRABBMOASA-N. The full InChI is InChI=1S/C18H21NO4/c1-23-13-5-3-2-4-12(13)19-16(20)14-10-6-7-11(15(14)17(21)22)18(10)8-9-18/h2-5,10-11,14-15H,6-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+,14+,15-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 123153497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).