(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

C15H18N2O4 — CID 167951875

IUPAC(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESO=C(O)C1C[C@@H]2CN(C(=O)OCc3cccnc3)C[C@@H]2C1
InChIInChI=1S/C15H18N2O4/c18-14(19)11-4-12-7-17(8-13(12)5-11)15(20)21-9-10-2-1-3-16-6-10/h1-3,6,11-13H,4-5,7-9H2,(H,18,19)/t11?,12-,13+
InChIKeyBBNVAQOKVUESEJ-YHWZYXNKSA-N
MW290.32 g/mol
LogP1.76
Rot. Bonds3

About (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 167951875) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID167951875
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESO=C(O)C1C[C@@H]2CN(C(=O)OCc3cccnc3)C[C@@H]2C1
InChIInChI=1S/C15H18N2O4/c18-14(19)11-4-12-7-17(8-13(12)5-11)15(20)21-9-10-2-1-3-16-6-10/h1-3,6,11-13H,4-5,7-9H2,(H,18,19)/t11?,12-,13+
InChIKeyBBNVAQOKVUESEJ-YHWZYXNKSA-N
XLogP1.76
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458452
benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155145710
4-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 83822125
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (CID 167951875) is (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is O=C(O)C1C[C@@H]2CN(C(=O)OCc3cccnc3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is BBNVAQOKVUESEJ-YHWZYXNKSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(19)11-4-12-7-17(8-13(12)5-11)15(20)21-9-10-2-1-3-16-6-10/h1-3,6,11-13H,4-5,7-9H2,(H,18,19)/t11?,12-,13+.
What are the key properties of (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 167951875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).