tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate

C19H22ClNO3 — CID 154707568

IUPACtert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate
SMILESC=C(C1=CC(=O)CC1)C(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO3/c1-12(14-7-10-16(22)11-14)17(13-5-8-15(20)9-6-13)21-18(23)24-19(2,3)4/h5-6,8-9,11,17H,1,7,10H2,2-4H3,(H,21,23)
InChIKeyYHKJUTXPWTXUFW-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate (PubChem CID 154707568) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate
PubChem CID154707568
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate
SMILESC=C(C1=CC(=O)CC1)C(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO3/c1-12(14-7-10-16(22)11-14)17(13-5-8-15(20)9-6-13)21-18(23)24-19(2,3)4/h5-6,8-9,11,17H,1,7,10H2,2-4H3,(H,21,23)
InChIKeyYHKJUTXPWTXUFW-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate with MolForge

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Related Compounds

(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane
CID 162245572
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
CID 178028591
tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
CID 163242383
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[(R)-(4-chlorophenyl)-(5-methoxyfuran-2-yl)methyl]carbamate
CID 11404979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate (CID 154707568) is tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate is C=C(C1=CC(=O)CC1)C(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate?
The InChIKey is YHKJUTXPWTXUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-12(14-7-10-16(22)11-14)17(13-5-8-15(20)9-6-13)21-18(23)24-19(2,3)4/h5-6,8-9,11,17H,1,7,10H2,2-4H3,(H,21,23).
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate?
tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate has a molecular weight of 347.84 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 154707568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).