(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide

C21H25N3O3 — CID 118778108

IUPAC(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESO=C(Nc1ccccc1OCCOc1ccccc1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C21H25N3O3/c25-21(24-11-10-16-14-22-15-19(16)24)23-18-8-4-5-9-20(18)27-13-12-26-17-6-2-1-3-7-17/h1-9,16,19,22H,10-15H2,(H,23,25)/t16-,19+/m0/s1
InChIKeyKXFPPJCMDRTLTC-QFBILLFUSA-N
MW367.45 g/mol
LogP2.97
Rot. Bonds6

About (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide

(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide (PubChem CID 118778108) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
PubChem CID118778108
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESO=C(Nc1ccccc1OCCOc1ccccc1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C21H25N3O3/c25-21(24-11-10-16-14-22-15-19(16)24)23-18-8-4-5-9-20(18)27-13-12-26-17-6-2-1-3-7-17/h1-9,16,19,22H,10-15H2,(H,23,25)/t16-,19+/m0/s1
InChIKeyKXFPPJCMDRTLTC-QFBILLFUSA-N
XLogP2.97
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-N-[2-(2-phenoxyethoxy)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-(2-phenoxyethoxy)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607656
(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 100705765
(4aR,8aR)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 52501869
(4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 52501868
(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
CID 154900905
2-(azepan-1-yl)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 54814765
(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
N,N'-bis[2-(2-phenoxyethoxy)phenyl]pentanediamide
CID 17131186
(2R)-N-[2-(2-ethoxyethoxy)phenyl]-2-(3-methoxyphenyl)azetidine-1-carboxamide
CID 125168132
2-iodo-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130833
N,N'-bis[2-(2-phenoxyethoxy)phenyl]decanediamide
CID 17130993
N-[2-(2-phenoxyethoxy)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
CID 46984590

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The IUPAC name of (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide (CID 118778108) is (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The canonical SMILES for (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide is O=C(Nc1ccccc1OCCOc1ccccc1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
The InChIKey is KXFPPJCMDRTLTC-QFBILLFUSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(24-11-10-16-14-22-15-19(16)24)23-18-8-4-5-9-20(18)27-13-12-26-17-6-2-1-3-7-17/h1-9,16,19,22H,10-15H2,(H,23,25)/t16-,19+/m0/s1.
What are the key properties of (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide?
(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide is sourced from PubChem (CID 118778108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).