(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

C18H23N3O3 — CID 97461059

IUPAC(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1
InChIInChI=1S/C18H23N3O3/c1-23-8-6-20-18(22)17-10-15-16(24-17)5-7-21(15)12-14-4-2-3-13(9-14)11-19/h2-4,9,15-17H,5-8,10,12H2,1H3,(H,20,22)/t15-,16-,17-/m0/s1
InChIKeyFFJHLGBXTZIKPN-ULQDDVLXSA-N
MW329.40 g/mol
LogP1.05
Rot. Bonds6

About (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (PubChem CID 97461059) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
PubChem CID97461059
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1
InChIInChI=1S/C18H23N3O3/c1-23-8-6-20-18(22)17-10-15-16(24-17)5-7-21(15)12-14-4-2-3-13(9-14)11-19/h2-4,9,15-17H,5-8,10,12H2,1H3,(H,20,22)/t15-,16-,17-/m0/s1
InChIKeyFFJHLGBXTZIKPN-ULQDDVLXSA-N
XLogP1.05
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide with MolForge

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Related Compounds

(2S,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461058
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124788949
(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825991
3-[[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155851289
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829873
(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155852600
1-N-(3-cyanophenyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109133078
3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile
CID 114221055
4-[(3-cyanophenyl)methyl]-N-propylmorpholine-3-carboxamide
CID 83097683
(3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171694401
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 60602632

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (CID 97461059) is (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.
What is the InChIKey of (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The InChIKey is FFJHLGBXTZIKPN-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-8-6-20-18(22)17-10-15-16(24-17)5-7-21(15)12-14-4-2-3-13(9-14)11-19/h2-4,9,15-17H,5-8,10,12H2,1H3,(H,20,22)/t15-,16-,17-/m0/s1.
What are the key properties of (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 97461059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).