benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate

C14H18N4O3 — CID 124635222

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

About benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate

benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate (PubChem CID 124635222) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
PubChem CID124635222
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namebenzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
SMILES[N-]=[N+]=N[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@H]1O
InChIInChI=1S/C14H18N4O3/c15-17-16-12-6-8-18(9-7-13(12)19)14(20)21-10-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2/t12-,13+/m0/s1
InChIKeyDZEQZASIQRTNKV-QWHCGFSZSA-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'}

Analyze benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 134546108
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl 4-azido-5-oxoazepane-1-carboxylate
CID 86658408
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
CID 58395781
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate?
The IUPAC name of benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate (CID 124635222) is benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate?
The canonical SMILES for benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate is [N-]=[N+]=N[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@H]1O.
What is the InChIKey of benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate?
The InChIKey is DZEQZASIQRTNKV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-17-16-12-6-8-18(9-7-13(12)19)14(20)21-10-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2/t12-,13+/m0/s1.
What are the key properties of benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate?
benzyl (4S,5R)-4-azido-5-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,5R)-4-azido-5-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 124635222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).