1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

C16H27NO5 — CID 58667928

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCCO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-16(2,3)22-15(20)17-10-9-12(6-5-11-18)7-8-13(17)14(19)21-4/h7,13,18H,5-6,8-11H2,1-4H3/t13-/m0/s1
InChIKeyDGECPSLVLSUEIG-ZDUSSCGKSA-N
MW313.39 g/mol
LogP2.26
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 58667928) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID58667928
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCCO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-16(2,3)22-15(20)17-10-9-12(6-5-11-18)7-8-13(17)14(19)21-4/h7,13,18H,5-6,8-11H2,1-4H3/t13-/m0/s1
InChIKeyDGECPSLVLSUEIG-ZDUSSCGKSA-N
XLogP2.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate 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 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 58667928) is 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is COC(=O)[C@@H]1CC=C(CCCO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is DGECPSLVLSUEIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27NO5/c1-16(2,3)22-15(20)17-10-9-12(6-5-11-18)7-8-13(17)14(19)21-4/h7,13,18H,5-6,8-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 58667928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).