tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate

C15H27ClN2O3 — CID 66564667

IUPACtert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
SMILESCCN(C(=O)CCl)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27ClN2O3/c1-5-18(13(19)10-16)12-8-6-11(7-9-12)17-14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)
InChIKeyCXQZQPFYUXEBTP-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate

tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate (PubChem CID 66564667) has the molecular formula C15H27ClN2O3 and a molecular weight of 318.85 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
PubChem CID66564667
Molecular FormulaC15H27ClN2O3
Molecular Weight318.85 g/mol
Exact Mass318.17
IUPAC Nametert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
SMILESCCN(C(=O)CCl)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27ClN2O3/c1-5-18(13(19)10-16)12-8-6-11(7-9-12)17-14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)
InChIKeyCXQZQPFYUXEBTP-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.91
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-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
CID 96552507
tert-butyl N-[4-[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]cyclohexyl]carbamate
CID 66564191
tert-butyl N-[4-[2-[ethyl(methyl)amino]ethylamino]cyclohexyl]carbamate
CID 79114724
tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate
CID 141083473
tert-butyl N-cyclopropylcarbamate;ethene;ethyl formate
CID 143611566
acetylene;tert-butyl N-cyclopropylcarbamate;ethyl formate
CID 143394124
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
CID 103947988
tert-butyl N-[4-(hexylamino)cyclohexyl]carbamate
CID 79113104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate (CID 66564667) is tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate is CCN(C(=O)CCl)C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate?
The InChIKey is CXQZQPFYUXEBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2O3/c1-5-18(13(19)10-16)12-8-6-11(7-9-12)17-14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate has a molecular weight of 318.85 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate is sourced from PubChem (CID 66564667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).