1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea

C17H24N4O2 — CID 120657026

IUPAC1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C17H24N4O2/c1-11(2)19-17(23)20-15-5-3-12(4-6-15)16(22)21-9-13-7-18-8-14(13)10-21/h3-6,11,13-14,18H,7-10H2,1-2H3,(H2,19,20,23)/t13-,14+
InChIKeyLJGOUMBRDLONDU-OKILXGFUSA-N
MW316.41 g/mol
LogP1.51
Rot. Bonds3

About 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea

1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea (PubChem CID 120657026) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea
PubChem CID120657026
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C17H24N4O2/c1-11(2)19-17(23)20-15-5-3-12(4-6-15)16(22)21-9-13-7-18-8-14(13)10-21/h3-6,11,13-14,18H,7-10H2,1-2H3,(H2,19,20,23)/t13-,14+
InChIKeyLJGOUMBRDLONDU-OKILXGFUSA-N
XLogP1.51
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 119412031
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120746328
N-[[1-[4-(propan-2-ylcarbamoylamino)benzoyl]piperidin-4-yl]methyl]acetamide
CID 55843750
2-[1-[4-(propan-2-ylcarbamoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 119178659
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55851140
1-[4-[(2R)-2-tert-butylmorpholine-4-carbonyl]phenyl]-3-propan-2-ylurea
CID 129479867
1-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 119646975
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]-3-propan-2-ylurea;hydrochloride
CID 120814203
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
1-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109444190
4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880
2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 120657442

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea (CID 120657026) is 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea?
The InChIKey is LJGOUMBRDLONDU-OKILXGFUSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11(2)19-17(23)20-15-5-3-12(4-6-15)16(22)21-9-13-7-18-8-14(13)10-21/h3-6,11,13-14,18H,7-10H2,1-2H3,(H2,19,20,23)/t13-,14+.
What are the key properties of 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea?
1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea has a molecular weight of 316.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 120657026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).