methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate

C15H20N4O4 — CID 7543831

IUPACmethyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate
SMILESCOC(=O)NNC(=O)N[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C15H20N4O4/c1-9-4-5-12(6-10(9)2)19-8-11(7-13(19)20)16-14(21)17-18-15(22)23-3/h4-6,11H,7-8H2,1-3H3,(H,18,22)(H2,16,17,21)/t11-/m1/s1
InChIKeyZDOJTADVEDRQIK-LLVKDONJSA-N
MW320.35 g/mol
LogP0.98
Rot. Bonds2

About methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate

methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate (PubChem CID 7543831) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate
PubChem CID7543831
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Namemethyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate
SMILESCOC(=O)NNC(=O)N[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C15H20N4O4/c1-9-4-5-12(6-10(9)2)19-8-11(7-13(19)20)16-14(21)17-18-15(22)23-3/h4-6,11H,7-8H2,1-3H3,(H,18,22)(H2,16,17,21)/t11-/m1/s1
InChIKeyZDOJTADVEDRQIK-LLVKDONJSA-N
XLogP0.98
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184
1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543479
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 7543680
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 43970862
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564175

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate?
The IUPAC name of methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate (CID 7543831) is methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate.
What is the SMILES notation for methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate?
The canonical SMILES for methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate is COC(=O)NNC(=O)N[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate?
The InChIKey is ZDOJTADVEDRQIK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-9-4-5-12(6-10(9)2)19-8-11(7-13(19)20)16-14(21)17-18-15(22)23-3/h4-6,11H,7-8H2,1-3H3,(H,18,22)(H2,16,17,21)/t11-/m1/s1.
What are the key properties of methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate?
methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate has a molecular weight of 320.35 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate is sourced from PubChem (CID 7543831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).