methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate

C13H19NO3 — CID 129371789

IUPACmethyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H](C1)C(=O)[C@H]1CCCN12
InChIInChI=1S/C13H19NO3/c1-17-13(16)8-4-5-10-9(7-8)12(15)11-3-2-6-14(10)11/h8-11H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1
InChIKeyMQZINACZCKFGSR-ZRUFSTJUSA-N
MW237.30 g/mol
LogP0.99
Rot. Bonds1

About methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate

methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate (PubChem CID 129371789) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate
PubChem CID129371789
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H](C1)C(=O)[C@H]1CCCN12
InChIInChI=1S/C13H19NO3/c1-17-13(16)8-4-5-10-9(7-8)12(15)11-3-2-6-14(10)11/h8-11H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1
InChIKeyMQZINACZCKFGSR-ZRUFSTJUSA-N
XLogP0.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate with MolForge

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Related Compounds

(3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid
CID 99961310
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
CID 100862255
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 1-(2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 62027090
methyl (1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10921169
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate?
The IUPAC name of methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate (CID 129371789) is methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate?
The canonical SMILES for methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@@H](C1)C(=O)[C@H]1CCCN12.
What is the InChIKey of methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate?
The InChIKey is MQZINACZCKFGSR-ZRUFSTJUSA-N. The full InChI is InChI=1S/C13H19NO3/c1-17-13(16)8-4-5-10-9(7-8)12(15)11-3-2-6-14(10)11/h8-11H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate?
methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate is sourced from PubChem (CID 129371789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).