tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate

C13H23ClN2O3 — CID 124703982

IUPACtert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C13H23ClN2O3/c1-13(2,3)19-12(18)15-10-5-8-16(9-6-10)11(17)4-7-14/h10H,4-9H2,1-3H3,(H,15,18)
InChIKeyZZCMAHZCSZSHKH-UHFFFAOYSA-N
MW290.79 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate (PubChem CID 124703982) has the molecular formula C13H23ClN2O3 and a molecular weight of 290.79 g/mol. Its IUPAC name is tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
PubChem CID124703982
Molecular FormulaC13H23ClN2O3
Molecular Weight290.79 g/mol
Exact Mass290.14
IUPAC Nametert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C13H23ClN2O3/c1-13(2,3)19-12(18)15-10-5-8-16(9-6-10)11(17)4-7-14/h10H,4-9H2,1-3H3,(H,15,18)
InChIKeyZZCMAHZCSZSHKH-UHFFFAOYSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl N-[2-[[1-(3-chloropropanoyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108558894
tert-butyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 52622771
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 25250198
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296
2-chloroethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 70003507
tert-butyl N-[(3S)-1-(4-methoxybutanoyl)pyrrolidin-3-yl]carbamate
CID 171063625
tert-butyl N-(1-acetylazepan-4-yl)carbamate
CID 123656997
tert-butyl N-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 55868243
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-methoxypropanamide
CID 108562169
methyl N-[1-(4-oxopentanoyl)piperidin-4-yl]carbamate
CID 108567119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate (CID 124703982) is tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)CCCl)CC1.
What is the InChIKey of tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate?
The InChIKey is ZZCMAHZCSZSHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O3/c1-13(2,3)19-12(18)15-10-5-8-16(9-6-10)11(17)4-7-14/h10H,4-9H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate has a molecular weight of 290.79 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 124703982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).