(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

C17H16NO3- — CID 11903977

IUPAC(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)Nc2ccccc2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C17H17NO3/c19-15(18-10-4-2-1-3-5-10)13-11-6-7-12(14(13)16(20)21)17(11)8-9-17/h1-7,11-14H,8-9H2,(H,18,19)(H,20,21)/p-1/t11-,12+,13-,14+/m1/s1
InChIKeyJGZAZUCSEKJCFS-RQJABVFESA-M
MW282.32 g/mol
LogP1.20
Rot. Bonds3

About (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (PubChem CID 11903977) has the molecular formula C17H16NO3- and a molecular weight of 282.32 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
PubChem CID11903977
Molecular FormulaC17H16NO3-
Molecular Weight282.32 g/mol
Exact Mass282.11
IUPAC Name(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)Nc2ccccc2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C17H17NO3/c19-15(18-10-4-2-1-3-5-10)13-11-6-7-12(14(13)16(20)21)17(11)8-9-17/h1-7,11-14H,8-9H2,(H,18,19)(H,20,21)/p-1/t11-,12+,13-,14+/m1/s1
InChIKeyJGZAZUCSEKJCFS-RQJABVFESA-M
XLogP1.20
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052
3-[(3-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 2832308
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 51018821
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 124776046
(1S,2S,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11871163
(1R,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98171799
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
propan-2-yl 3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 56595741
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495181
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-morpholin-4-yl-2-phenylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496609

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (CID 11903977) is (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccccc2)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is JGZAZUCSEKJCFS-RQJABVFESA-M. The full InChI is InChI=1S/C17H17NO3/c19-15(18-10-4-2-1-3-5-10)13-11-6-7-12(14(13)16(20)21)17(11)8-9-17/h1-7,11-14H,8-9H2,(H,18,19)(H,20,21)/p-1/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 282.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 11903977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).