tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate

C14H23NO4 — CID 135043372

IUPACtert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-8-6-7-10-11(9-15)18-14(4,5)17-10/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyHKGSZKSAOYEBGB-MNOVXSKESA-N
MW269.34 g/mol
LogP2.31
Rot. Bonds

About tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate

tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate (PubChem CID 135043372) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate
PubChem CID135043372
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-8-6-7-10-11(9-15)18-14(4,5)17-10/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyHKGSZKSAOYEBGB-MNOVXSKESA-N
XLogP2.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 135030709
tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate
CID 135031111
tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
CID 135043356
2-(1-Allyloxycarbonyl-1,2,5,6-tetrahydropyridin-3-yl)-2-methyl-1,3-dioxolane
CID 15117224
tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11149883
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate?
The IUPAC name of tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate (CID 135043372) is tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate?
The InChIKey is HKGSZKSAOYEBGB-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-8-6-7-10-11(9-15)18-14(4,5)17-10/h6-7,10-11H,8-9H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate?
tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate is sourced from PubChem (CID 135043372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).