tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate

C18H25FN4O3 — CID 71524465

IUPACtert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C18H25FN4O3/c1-18(2,3)26-17(24)23-10-14(19)9-16(15(11-23)21-22-20)25-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyXZAMFZMOHLMYST-ARFHVFGLSA-N
MW364.42 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate

tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate (PubChem CID 71524465) has the molecular formula C18H25FN4O3 and a molecular weight of 364.42 g/mol. Its IUPAC name is tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
PubChem CID71524465
Molecular FormulaC18H25FN4O3
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Nametert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C18H25FN4O3/c1-18(2,3)26-17(24)23-10-14(19)9-16(15(11-23)21-22-20)25-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyXZAMFZMOHLMYST-ARFHVFGLSA-N
XLogP4.23
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
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 tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-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

tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
tert-butyl (3R,4S,5S)-3-azido-5-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 102314908
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 174214698
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
CID 59587918
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
CID 102198311
benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
CID 58395781
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
CID 158163822
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate (CID 71524465) is tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])C1.
What is the InChIKey of tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate?
The InChIKey is XZAMFZMOHLMYST-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H25FN4O3/c1-18(2,3)26-17(24)23-10-14(19)9-16(15(11-23)21-22-20)25-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate?
tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate is sourced from PubChem (CID 71524465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).