tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate

C18H24ClN3O5 — CID 138733170

IUPACtert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(COC(=O)NC1CC1)c1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(25)22-14(9-26-16(24)21-11-5-6-11)10-4-7-13(19)12(8-10)15(20)23/h4,7-8,11,14H,5-6,9H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)
InChIKeyGEBXYWVIEOGDDN-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.89
Rot. Bonds6

About tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate

tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate (PubChem CID 138733170) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
PubChem CID138733170
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Nametert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(COC(=O)NC1CC1)c1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(25)22-14(9-26-16(24)21-11-5-6-11)10-4-7-13(19)12(8-10)15(20)23/h4,7-8,11,14H,5-6,9H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)
InChIKeyGEBXYWVIEOGDDN-UHFFFAOYSA-N
XLogP2.89
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate
CID 138552473
tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
CID 138732950
tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 110936843
[(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate
CID 175024646
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate
CID 138733031
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 125498304
tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate
CID 175023333
tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 172604228
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate (CID 138733170) is tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate is CC(C)(C)OC(=O)NC(COC(=O)NC1CC1)c1ccc(Cl)c(C(N)=O)c1.
What is the InChIKey of tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate?
The InChIKey is GEBXYWVIEOGDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(25)22-14(9-26-16(24)21-11-5-6-11)10-4-7-13(19)12(8-10)15(20)23/h4,7-8,11,14H,5-6,9H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate?
tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate has a molecular weight of 397.86 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate is sourced from PubChem (CID 138733170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).