tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate

C18H25NO4 — CID 10710761

IUPACtert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@@H](OCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-11-7-10-16(15(20)12-19)22-13-14-8-5-4-6-9-14/h4-10,15-16,20H,11-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyQBFORTSUNHGSGW-JKSUJKDBSA-N
MW319.40 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate

tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 10710761) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID10710761
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@@H](OCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-11-7-10-16(15(20)12-19)22-13-14-8-5-4-6-9-14/h4-10,15-16,20H,11-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyQBFORTSUNHGSGW-JKSUJKDBSA-N
XLogP2.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 10710761) is tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@@H](OCc2ccccc2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is QBFORTSUNHGSGW-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-11-7-10-16(15(20)12-19)22-13-14-8-5-4-6-9-14/h4-10,15-16,20H,11-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate?
tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-hydroxy-4-phenylmethoxy-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 10710761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).