(4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one

C17H22N2O4 — CID 100909787

IUPAC(4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCO[C@H]3CCC[C@H]32)CN1Cc1ccco1
InChIInChI=1S/C17H22N2O4/c20-16-9-12(10-18(16)11-13-3-2-7-22-13)17(21)19-6-8-23-15-5-1-4-14(15)19/h2-3,7,12,14-15H,1,4-6,8-11H2/t12-,14+,15-/m0/s1
InChIKeyNTLUDGDOQCVOTR-CFVMTHIKSA-N
MW318.37 g/mol
LogP1.41
Rot. Bonds3

About (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one

(4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one (PubChem CID 100909787) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
PubChem CID100909787
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCO[C@H]3CCC[C@H]32)CN1Cc1ccco1
InChIInChI=1S/C17H22N2O4/c20-16-9-12(10-18(16)11-13-3-2-7-22-13)17(21)19-6-8-23-15-5-1-4-14(15)19/h2-3,7,12,14-15H,1,4-6,8-11H2/t12-,14+,15-/m0/s1
InChIKeyNTLUDGDOQCVOTR-CFVMTHIKSA-N
XLogP1.41
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 125119389
3-[(2R)-1-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-2-yl]propanoic acid
CID 124701269
1-(furan-2-ylmethyl)-4-[3-(2-oxopropyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 75455492
(4R)-1-(furan-2-ylmethyl)-4-[(2S)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 99998905
(4S)-4-[(2R)-2,4-dimethylpiperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 100892241
4-(2,4-dimethylpiperazine-1-carbonyl)-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 71877105
(4R)-4-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 94053953
(4R)-1-(furan-2-ylmethyl)-4-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95312335
1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110886753
1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873925
1-(furan-2-ylmethyl)-4-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55950449
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one (CID 100909787) is (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCO[C@H]3CCC[C@H]32)CN1Cc1ccco1.
What is the InChIKey of (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is NTLUDGDOQCVOTR-CFVMTHIKSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-16-9-12(10-18(16)11-13-3-2-7-22-13)17(21)19-6-8-23-15-5-1-4-14(15)19/h2-3,7,12,14-15H,1,4-6,8-11H2/t12-,14+,15-/m0/s1.
What are the key properties of (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
(4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 318.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 100909787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).