(3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide

C18H23ClN4O3 — CID 133115117

IUPAC(3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESO=C(c1ccc(Cl)c(NC(=O)N2CC[C@@H]3CNC[C@@H]32)c1)N1CCOCC1
InChIInChI=1S/C18H23ClN4O3/c19-14-2-1-12(17(24)22-5-7-26-8-6-22)9-15(14)21-18(25)23-4-3-13-10-20-11-16(13)23/h1-2,9,13,16,20H,3-8,10-11H2,(H,21,25)/t13-,16+/m1/s1
InChIKeyZZIPYNSWAZYGMI-CJNGLKHVSA-N
MW378.86 g/mol
LogP1.64
Rot. Bonds2

About (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide

(3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide (PubChem CID 133115117) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
PubChem CID133115117
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name(3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESO=C(c1ccc(Cl)c(NC(=O)N2CC[C@@H]3CNC[C@@H]32)c1)N1CCOCC1
InChIInChI=1S/C18H23ClN4O3/c19-14-2-1-12(17(24)22-5-7-26-8-6-22)9-15(14)21-18(25)23-4-3-13-10-20-11-16(13)23/h1-2,9,13,16,20H,3-8,10-11H2,(H,21,25)/t13-,16+/m1/s1
InChIKeyZZIPYNSWAZYGMI-CJNGLKHVSA-N
XLogP1.64
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide with MolForge

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Related Compounds

N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride
CID 154900922
(3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
CID 97276126
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709
N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 107654343
N-(2,5-dichlorophenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045546
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
(2R)-2-cyclopentyl-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-1-carboxamide
CID 94653417
1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
CID 72878705
(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 43596677
(3aS,6aS)-N-(4-methoxy-2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 118788669

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The IUPAC name of (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide (CID 133115117) is (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The canonical SMILES for (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide is O=C(c1ccc(Cl)c(NC(=O)N2CC[C@@H]3CNC[C@@H]32)c1)N1CCOCC1.
What is the InChIKey of (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The InChIKey is ZZIPYNSWAZYGMI-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c19-14-2-1-12(17(24)22-5-7-26-8-6-22)9-15(14)21-18(25)23-4-3-13-10-20-11-16(13)23/h1-2,9,13,16,20H,3-8,10-11H2,(H,21,25)/t13-,16+/m1/s1.
What are the key properties of (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
(3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide is sourced from PubChem (CID 133115117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).