1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

C14H18ClN3O2 — CID 7513705

IUPAC1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@H](NC(=O)NCCCl)CC2=O)cc1
InChIInChI=1S/C14H18ClN3O2/c1-10-2-4-12(5-3-10)18-9-11(8-13(18)19)17-14(20)16-7-6-15/h2-5,11H,6-9H2,1H3,(H2,16,17,20)/t11-/m1/s1
InChIKeyODPSRASLEAMSEN-LLVKDONJSA-N
MW295.77 g/mol
LogP1.64
Rot. Bonds4

About 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7513705) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7513705
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@H](NC(=O)NCCCl)CC2=O)cc1
InChIInChI=1S/C14H18ClN3O2/c1-10-2-4-12(5-3-10)18-9-11(8-13(18)19)17-14(20)16-7-6-15/h2-5,11H,6-9H2,1H3,(H2,16,17,20)/t11-/m1/s1
InChIKeyODPSRASLEAMSEN-LLVKDONJSA-N
XLogP1.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513746
benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium
CID 7215051
1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 43969395
1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215050
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7513825
4-methyl-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547112
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 7548798
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513773
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513775
1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 40506484
1-[2-(2-methylindol-1-yl)ethyl]-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969488

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7513705) is 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@H](NC(=O)NCCCl)CC2=O)cc1.
What is the InChIKey of 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is ODPSRASLEAMSEN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-10-2-4-12(5-3-10)18-9-11(8-13(18)19)17-14(20)16-7-6-15/h2-5,11H,6-9H2,1H3,(H2,16,17,20)/t11-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 295.77 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7513705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).