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

C15H26N2O4 — CID 90196526

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1[C@H](C)C[C@@H]2CCC[C@@H]21)[C@H](C)OC
InChIInChI=1S/C15H26N2O4/c1-9-8-11-6-5-7-12(11)17(9)14(18)13(10(2)20-3)16-15(19)21-4/h9-13H,5-8H2,1-4H3,(H,16,19)/t9-,10+,11+,12+,13+/m1/s1
InChIKeyKHTQPYNXRIXVFL-MOLYVOAJSA-N
MW298.38 g/mol
LogP1.54
Rot. Bonds4

About 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

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 (PubChem CID 90196526) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90196526
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1[C@H](C)C[C@@H]2CCC[C@@H]21)[C@H](C)OC
InChIInChI=1S/C15H26N2O4/c1-9-8-11-6-5-7-12(11)17(9)14(18)13(10(2)20-3)16-15(19)21-4/h9-13H,5-8H2,1-4H3,(H,16,19)/t9-,10+,11+,12+,13+/m1/s1
InChIKeyKHTQPYNXRIXVFL-MOLYVOAJSA-N
XLogP1.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

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
(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 118305256
1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
CID 58649190
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 N-[1-[(2S)-2-[5-[6-[2-[(3aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 144539517
methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 90227706
methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 126684903
methyl N-[3-methoxy-1-[(2S)-2-[5-[6-[2-(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methoxy-1-oxobutan-2-yl)carbamate
CID 144534781
methyl N-[(2S,3S)-2-methoxy-4-oxopentan-3-yl]carbamate
CID 87502135
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
methyl N-[(3R)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 71474203
methyl N-[3-methoxy-1-[2-[6-[11-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 78080070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1[C@H](C)C[C@@H]2CCC[C@@H]21)[C@H](C)OC.
What is the InChIKey of 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?
The InChIKey is KHTQPYNXRIXVFL-MOLYVOAJSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-9-8-11-6-5-7-12(11)17(9)14(18)13(10(2)20-3)16-15(19)21-4/h9-13H,5-8H2,1-4H3,(H,16,19)/t9-,10+,11+,12+,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 298.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90196526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).