benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate

C18H22N2O3 — CID 75507587

IUPACbenzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCN(C)C(=O)[C@@H]1C2C=CC(C2)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-20(2)17(21)15-13-8-9-14(10-13)16(15)19-18(22)23-11-12-6-4-3-5-7-12/h3-9,13-16H,10-11H2,1-2H3,(H,19,22)/t13?,14?,15-,16-/m1/s1
InChIKeyDDBSNDMTCKPSDO-QDIHITRGSA-N
MW314.38 g/mol
LogP2.19
Rot. Bonds4

About benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate

benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate (PubChem CID 75507587) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
PubChem CID75507587
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namebenzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCN(C)C(=O)[C@@H]1C2C=CC(C2)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-20(2)17(21)15-13-8-9-14(10-13)16(15)19-18(22)23-11-12-6-4-3-5-7-12/h3-9,13-16H,10-11H2,1-2H3,(H,19,22)/t13?,14?,15-,16-/m1/s1
InChIKeyDDBSNDMTCKPSDO-QDIHITRGSA-N
XLogP2.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.19
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

methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 124709082
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-azabicyclo[2.1.1]hexan-5-yl)carbamate
CID 122156999

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The IUPAC name of benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate (CID 75507587) is benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate is CN(C)C(=O)[C@@H]1C2C=CC(C2)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The InChIKey is DDBSNDMTCKPSDO-QDIHITRGSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20(2)17(21)15-13-8-9-14(10-13)16(15)19-18(22)23-11-12-6-4-3-5-7-12/h3-9,13-16H,10-11H2,1-2H3,(H,19,22)/t13?,14?,15-,16-/m1/s1.
What are the key properties of benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate has a molecular weight of 314.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate is sourced from PubChem (CID 75507587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).