methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate

C18H31NO3 — CID 58226826

IUPACmethyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C2CCC[C@H]2C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C18H31NO3/c1-11(2)14(10-17(20)22-5)18(21)19-15-8-6-7-13(15)9-16(19)12(3)4/h11-16H,6-10H2,1-5H3/t13-,14-,15?,16-/m0/s1
InChIKeyAPWAVDYBWAPZSM-OJTCVJSUSA-N
MW309.45 g/mol
LogP3.25
Rot. Bonds5

About methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate (PubChem CID 58226826) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate
PubChem CID58226826
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Namemethyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C2CCC[C@H]2C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C18H31NO3/c1-11(2)14(10-17(20)22-5)18(21)19-15-8-6-7-13(15)9-16(19)12(3)4/h11-16H,6-10H2,1-5H3/t13-,14-,15?,16-/m0/s1
InChIKeyAPWAVDYBWAPZSM-OJTCVJSUSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-oxo-1-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)butan-2-yl]carbamate
CID 67989788
methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate
CID 97023124
methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate
CID 58226823
(2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one
CID 129252879
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 58185298
methyl (3S)-4,4-dimethyl-3-[(2S)-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate
CID 58226565
methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate
CID 11730506
methyl 2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 175911487
methyl 3-[(2,6-dimethylpiperidin-1-yl)amino]butanoate
CID 83021986
methyl N-[(2S,3S)-1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 90196526
1-[(3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]ethanone
CID 18644989
methyl (3R)-5-methyl-4-oxo-3-propan-2-ylhexanoate
CID 59615802

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate (CID 58226826) is methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C2CCC[C@H]2C[C@H]1C(C)C)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate?
The InChIKey is APWAVDYBWAPZSM-OJTCVJSUSA-N. The full InChI is InChI=1S/C18H31NO3/c1-11(2)14(10-17(20)22-5)18(21)19-15-8-6-7-13(15)9-16(19)12(3)4/h11-16H,6-10H2,1-5H3/t13-,14-,15?,16-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate has a molecular weight of 309.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58226826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).