tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate

C18H25ClN2O4 — CID 69109053

IUPACtert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)C1CCOC1)c1cccc(Cl)c1
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(23)21-15(12-5-4-6-14(19)9-12)10-20-16(22)13-7-8-24-11-13/h4-6,9,13,15H,7-8,10-11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyNDOUKQRLLCCQMU-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate

tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate (PubChem CID 69109053) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate
PubChem CID69109053
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Nametert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)C1CCOC1)c1cccc(Cl)c1
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(23)21-15(12-5-4-6-14(19)9-12)10-20-16(22)13-7-8-24-11-13/h4-6,9,13,15H,7-8,10-11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyNDOUKQRLLCCQMU-UHFFFAOYSA-N
XLogP3.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(oxolan-3-ylamino)-1-phenylethyl]carbamate
CID 103748482
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107250522
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate
CID 109384537
N-[1-(3-chlorophenyl)ethyl]oxane-4-carboxamide
CID 51073080
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
(3R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]oxolane-3-carboxamide
CID 96529069
N-[1-(3-fluorophenyl)-2,2-dimethylpropyl]oxolane-3-carboxamide
CID 71862058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate (CID 69109053) is tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate is CC(C)(C)OC(=O)NC(CNC(=O)C1CCOC1)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate?
The InChIKey is NDOUKQRLLCCQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(23)21-15(12-5-4-6-14(19)9-12)10-20-16(22)13-7-8-24-11-13/h4-6,9,13,15H,7-8,10-11H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate?
tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate has a molecular weight of 368.86 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-chlorophenyl)-2-(oxolane-3-carbonylamino)ethyl]carbamate is sourced from PubChem (CID 69109053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).