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

C16H25F2NO4 — CID 58667929

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCC(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F2NO4/c1-16(2,3)23-15(21)19-10-9-11(6-8-13(17)18)5-7-12(19)14(20)22-4/h5,12-13H,6-10H2,1-4H3/t12-/m0/s1
InChIKeyUQRDLQWSBNBSPY-LBPRGKRZSA-N
MW333.38 g/mol
LogP3.53
Rot. Bonds4

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

1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 58667929) has the molecular formula C16H25F2NO4 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID58667929
Molecular FormulaC16H25F2NO4
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCC(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F2NO4/c1-16(2,3)23-15(21)19-10-9-11(6-8-13(17)18)5-7-12(19)14(20)22-4/h5,12-13H,6-10H2,1-4H3/t12-/m0/s1
InChIKeyUQRDLQWSBNBSPY-LBPRGKRZSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-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

Related Compounds

1-O-tert-butyl 2-O-methyl 4-methyl-5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155935454
1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 11572452
(2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
CID 58932156
1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58932163
(2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
CID 137488120
1-O-tert-butyl 2-O-methyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 16088595
Methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(trifluoromethyl)prop-2-enyl]amino]pent-4-enoate
CID 16088613
1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667928
1-O-tert-butyl 2-O-methyl (2S)-5-(3-methoxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667935
1-O-tert-butyl 2-O-methyl (2S)-5-(3-oxopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667937
1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 69223117
1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 71096049

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 58667929) is 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is COC(=O)[C@@H]1CC=C(CCC(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is UQRDLQWSBNBSPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25F2NO4/c1-16(2,3)23-15(21)19-10-9-11(6-8-13(17)18)5-7-12(19)14(20)22-4/h5,12-13H,6-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 58667929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).