benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate

C14H18N4O3 — CID 134546108

IUPACbenzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
SMILES[N-]=[N+]=NC1CN(C(=O)OCc2ccccc2)CCC[C@@H]1O
InChIInChI=1S/C14H18N4O3/c15-17-16-12-9-18(8-4-7-13(12)19)14(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2/t12?,13-/m0/s1
InChIKeyCGTJGQFYDHQZGK-ABLWVSNPSA-N
MW290.32 g/mol
LogP2.46
Rot. Bonds3

About benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate

benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate (PubChem CID 134546108) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
PubChem CID134546108
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namebenzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
SMILES[N-]=[N+]=NC1CN(C(=O)OCc2ccccc2)CCC[C@@H]1O
InChIInChI=1S/C14H18N4O3/c15-17-16-12-9-18(8-4-7-13(12)19)14(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2/t12?,13-/m0/s1
InChIKeyCGTJGQFYDHQZGK-ABLWVSNPSA-N
XLogP2.46
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
CID 58395781
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate?
The IUPAC name of benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate (CID 134546108) is benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate.
What is the SMILES notation for benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate?
The canonical SMILES for benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate is [N-]=[N+]=NC1CN(C(=O)OCc2ccccc2)CCC[C@@H]1O.
What is the InChIKey of benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate?
The InChIKey is CGTJGQFYDHQZGK-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-17-16-12-9-18(8-4-7-13(12)19)14(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2/t12?,13-/m0/s1.
What are the key properties of benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate?
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 134546108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).