(3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid

C13H22N2O4 — CID 124656133

IUPAC(3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CNCC[C@@H]12
InChIInChI=1S/C13H22N2O4/c1-12(2,3)19-11(18)15-7-5-13(10(16)17)8-14-6-4-9(13)15/h9,14H,4-8H2,1-3H3,(H,16,17)/t9-,13+/m1/s1
InChIKeyNXSFCOFBYPGVMY-RNCFNFMXSA-N
MW270.33 g/mol
LogP1.06
Rot. Bonds1

About (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid

(3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid (PubChem CID 124656133) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid
PubChem CID124656133
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CNCC[C@@H]12
InChIInChI=1S/C13H22N2O4/c1-12(2,3)19-11(18)15-7-5-13(10(16)17)8-14-6-4-9(13)15/h9,14H,4-8H2,1-3H3,(H,16,17)/t9-,13+/m1/s1
InChIKeyNXSFCOFBYPGVMY-RNCFNFMXSA-N
XLogP1.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid with MolForge

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid
CID 83669338
(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 99945788
3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid
CID 155894489
tert-butyl 2-(1-aminocyclopentyl)pyrrolidine-1-carboxylate
CID 115071770
tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 124703885
bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[4.4]nonan-1-yl] oxalate
CID 162368130
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
tert-butyl 2-(1-aminocyclopropyl)azepane-1-carboxylate
CID 84708288
tert-butyl (2R)-2-[1-(hydroxymethyl)cyclopropyl]pyrrolidine-1-carboxylate
CID 156693185
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69456813
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
CID 178201698

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid (CID 124656133) is (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CNCC[C@@H]12.
What is the InChIKey of (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid?
The InChIKey is NXSFCOFBYPGVMY-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-12(2,3)19-11(18)15-7-5-13(10(16)17)8-14-6-4-9(13)15/h9,14H,4-8H2,1-3H3,(H,16,17)/t9-,13+/m1/s1.
What are the key properties of (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 124656133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).