1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea

C16H21ClN4O2 — CID 120656650

IUPAC1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
SMILESO=C(NCC(=O)N1C[C@H]2CNC[C@H]2C1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O2/c17-14-3-1-11(2-4-14)5-19-16(23)20-8-15(22)21-9-12-6-18-7-13(12)10-21/h1-4,12-13,18H,5-10H2,(H2,19,20,23)/t12-,13+
InChIKeyNOUPITHXEAKYSD-BETUJISGSA-N
MW336.82 g/mol
LogP0.82
Rot. Bonds4

About 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea

1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea (PubChem CID 120656650) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
PubChem CID120656650
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
SMILESO=C(NCC(=O)N1C[C@H]2CNC[C@H]2C1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O2/c17-14-3-1-11(2-4-14)5-19-16(23)20-8-15(22)21-9-12-6-18-7-13(12)10-21/h1-4,12-13,18H,5-10H2,(H2,19,20,23)/t12-,13+
InChIKeyNOUPITHXEAKYSD-BETUJISGSA-N
XLogP0.82
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea with MolForge

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Related Compounds

1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354501
2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178610
2-[(4-chlorophenyl)methylcarbamoylamino]-N-pyrrolidin-3-ylacetamide
CID 119451180
1-[(4-chlorophenyl)methyl]-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]urea
CID 119396282
1-[2-[(2S)-2-[(1R)-1-aminoethyl]morpholin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
CID 99776153
N-(2-aminoethyl)-1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxamide
CID 119480384
1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
CID 46555188
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120657952
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
CID 66211397
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 120659744
2-[(4-chlorophenyl)methylcarbamoylamino]-N-methyl-N-piperidin-4-ylacetamide
CID 119442370

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea?
The IUPAC name of 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea (CID 120656650) is 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea?
The canonical SMILES for 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea is O=C(NCC(=O)N1C[C@H]2CNC[C@H]2C1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea?
The InChIKey is NOUPITHXEAKYSD-BETUJISGSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c17-14-3-1-11(2-4-14)5-19-16(23)20-8-15(22)21-9-12-6-18-7-13(12)10-21/h1-4,12-13,18H,5-10H2,(H2,19,20,23)/t12-,13+.
What are the key properties of 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea?
1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea has a molecular weight of 336.82 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea is sourced from PubChem (CID 120656650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).