tert-butyl (3R)-3-ethynylazepane-1-carboxylate

C13H21NO2 — CID 124677357

IUPACtert-butyl (3R)-3-ethynylazepane-1-carboxylate
SMILESC#C[C@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO2/c1-5-11-8-6-7-9-14(10-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3/t11-/m0/s1
InChIKeyLPRJMEKYEATMBZ-NSHDSACASA-N
MW223.32 g/mol
LogP2.66
Rot. Bonds

About tert-butyl (3R)-3-ethynylazepane-1-carboxylate

tert-butyl (3R)-3-ethynylazepane-1-carboxylate (PubChem CID 124677357) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-ethynylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-ethynylazepane-1-carboxylate
PubChem CID124677357
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl (3R)-3-ethynylazepane-1-carboxylate
SMILESC#C[C@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO2/c1-5-11-8-6-7-9-14(10-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3/t11-/m0/s1
InChIKeyLPRJMEKYEATMBZ-NSHDSACASA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-iodoazocane-1-carboxylate
CID 170622521
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl 3-acetyloxyazepane-1-carboxylate
CID 162415739
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 4-cyclopropyl-3-ethynylpiperazine-1-carboxylate
CID 170903615

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-ethynylazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-ethynylazepane-1-carboxylate (CID 124677357) is tert-butyl (3R)-3-ethynylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-ethynylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-ethynylazepane-1-carboxylate is C#C[C@H]1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-ethynylazepane-1-carboxylate?
The InChIKey is LPRJMEKYEATMBZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-11-8-6-7-9-14(10-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3R)-3-ethynylazepane-1-carboxylate?
tert-butyl (3R)-3-ethynylazepane-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-ethynylazepane-1-carboxylate is sourced from PubChem (CID 124677357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).