tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate

C15H26ClNO3 — CID 146098701

IUPACtert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate
SMILESCC(Cl)C(=O)N1CCCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26ClNO3/c1-11(16)14(19)17-8-5-6-12(7-9-17)10-13(18)20-15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyIUQHVVDQJYJCOY-UHFFFAOYSA-N
MW303.83 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate

tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate (PubChem CID 146098701) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate
PubChem CID146098701
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate
SMILESCC(Cl)C(=O)N1CCCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26ClNO3/c1-11(16)14(19)17-8-5-6-12(7-9-17)10-13(18)20-15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyIUQHVVDQJYJCOY-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
CID 161078948
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
1-[(3R)-3-aminopiperidin-1-yl]-2-chloropropan-1-one
CID 165442334
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one
CID 121202485
2-chloro-1-(4-fluoropiperidin-1-yl)propan-1-one
CID 121200830
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 121200995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate (CID 146098701) is tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate is CC(Cl)C(=O)N1CCCC(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate?
The InChIKey is IUQHVVDQJYJCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO3/c1-11(16)14(19)17-8-5-6-12(7-9-17)10-13(18)20-15(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate?
tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate has a molecular weight of 303.83 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-chloropropanoyl)azepan-4-yl]acetate is sourced from PubChem (CID 146098701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).