benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate

C16H19NO3 — CID 124709082

IUPACbenzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESO=C(N[C@H]1[C@H](CO)[C@H]2C=C[C@H]1C2)OCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-9-14-12-6-7-13(8-12)15(14)17-16(19)20-10-11-4-2-1-3-5-11/h1-7,12-15,18H,8-10H2,(H,17,19)/t12-,13-,14+,15+/m0/s1
InChIKeyGNZRRYVZWOSEHI-BYNSBNAKSA-N
MW273.33 g/mol
LogP2.10
Rot. Bonds4

About benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate

benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate (PubChem CID 124709082) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
PubChem CID124709082
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebenzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESO=C(N[C@H]1[C@H](CO)[C@H]2C=C[C@H]1C2)OCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-9-14-12-6-7-13(8-12)15(14)17-16(19)20-10-11-4-2-1-3-5-11/h1-7,12-15,18H,8-10H2,(H,17,19)/t12-,13-,14+,15+/m0/s1
InChIKeyGNZRRYVZWOSEHI-BYNSBNAKSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate with MolForge

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Related Compounds

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
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
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 75507587
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The IUPAC name of benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate (CID 124709082) is benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate is O=C(N[C@H]1[C@H](CO)[C@H]2C=C[C@H]1C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The InChIKey is GNZRRYVZWOSEHI-BYNSBNAKSA-N. The full InChI is InChI=1S/C16H19NO3/c18-9-14-12-6-7-13(8-12)15(14)17-16(19)20-10-11-4-2-1-3-5-11/h1-7,12-15,18H,8-10H2,(H,17,19)/t12-,13-,14+,15+/m0/s1.
What are the key properties of benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate has a molecular weight of 273.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate is sourced from PubChem (CID 124709082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).