N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide

C16H18N2O4 — CID 166410722

IUPACN-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2C[C@@H](O)[C@@H]3COC[C@@H]32)c1
InChIInChI=1S/C16H18N2O4/c1-2-15(20)17-11-5-3-4-10(6-11)16(21)18-7-14(19)12-8-22-9-13(12)18/h2-6,12-14,19H,1,7-9H2,(H,17,20)/t12-,13+,14-/m1/s1
InChIKeyWAAWTSPSLGJKDB-HZSPNIEDSA-N
MW302.33 g/mol
LogP0.64
Rot. Bonds3

About N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide

N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166410722) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166410722
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2C[C@@H](O)[C@@H]3COC[C@@H]32)c1
InChIInChI=1S/C16H18N2O4/c1-2-15(20)17-11-5-3-4-10(6-11)16(21)18-7-14(19)12-8-22-9-13(12)18/h2-6,12-14,19H,1,7-9H2,(H,17,20)/t12-,13+,14-/m1/s1
InChIKeyWAAWTSPSLGJKDB-HZSPNIEDSA-N
XLogP0.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190
N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
CID 166412248
N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166408503
N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412049
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412269
N-[3-(2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166410813
N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
CID 166420450
3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide
CID 166410618
N-[3-[(3aR,6aR)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carbonyl]phenyl]prop-2-enamide
CID 166412063

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide (CID 166410722) is N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2C[C@@H](O)[C@@H]3COC[C@@H]32)c1.
What is the InChIKey of N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is WAAWTSPSLGJKDB-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-15(20)17-11-5-3-4-10(6-11)16(21)18-7-14(19)12-8-22-9-13(12)18/h2-6,12-14,19H,1,7-9H2,(H,17,20)/t12-,13+,14-/m1/s1.
What are the key properties of N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide?
N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 302.33 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166410722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).