benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate

C14H18N4O3 — CID 171775824

IUPACbenzyl N-(3-azido-4-hydroxycyclohexyl)carbamate
SMILES[N-]=[N+]=NC1CC(NC(=O)OCc2ccccc2)CCC1O
InChIInChI=1S/C14H18N4O3/c15-18-17-12-8-11(6-7-13(12)19)16-14(20)21-9-10-4-2-1-3-5-10/h1-5,11-13,19H,6-9H2,(H,16,20)
InChIKeyXJYGVYQYNZUNEG-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.51
Rot. Bonds4

About benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate

benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate (PubChem CID 171775824) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-azido-4-hydroxycyclohexyl)carbamate
PubChem CID171775824
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namebenzyl N-(3-azido-4-hydroxycyclohexyl)carbamate
SMILES[N-]=[N+]=NC1CC(NC(=O)OCc2ccccc2)CCC1O
InChIInChI=1S/C14H18N4O3/c15-18-17-12-8-11(6-7-13(12)19)16-14(20)21-9-10-4-2-1-3-5-10/h1-5,11-13,19H,6-9H2,(H,16,20)
InChIKeyXJYGVYQYNZUNEG-UHFFFAOYSA-N
XLogP2.51
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(3R,4S)-3-azidopiperidin-4-yl]carbamate
CID 174789732
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate?
The IUPAC name of benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate (CID 171775824) is benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate.
What is the SMILES notation for benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate?
The canonical SMILES for benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate is [N-]=[N+]=NC1CC(NC(=O)OCc2ccccc2)CCC1O.
What is the InChIKey of benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate?
The InChIKey is XJYGVYQYNZUNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-18-17-12-8-11(6-7-13(12)19)16-14(20)21-9-10-4-2-1-3-5-10/h1-5,11-13,19H,6-9H2,(H,16,20).
What are the key properties of benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate?
benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate has a molecular weight of 290.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate is sourced from PubChem (CID 171775824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).