(3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

C15H21N3O4 — CID 167834717

IUPAC(3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCn1cc(CC(O)C(=O)N2C[C@H]3CC(C(=O)O)C[C@H]3C2)cn1
InChIInChI=1S/C15H21N3O4/c1-17-6-9(5-16-17)2-13(19)14(20)18-7-11-3-10(15(21)22)4-12(11)8-18/h5-6,10-13,19H,2-4,7-8H2,1H3,(H,21,22)/t10?,11-,12+,13?
InChIKeyNUSRLTVIFGOESX-UNTZMWQOSA-N
MW307.35 g/mol
LogP-0.11
Rot. Bonds4

About (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

(3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 167834717) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID167834717
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCn1cc(CC(O)C(=O)N2C[C@H]3CC(C(=O)O)C[C@H]3C2)cn1
InChIInChI=1S/C15H21N3O4/c1-17-6-9(5-16-17)2-13(19)14(20)18-7-11-3-10(15(21)22)4-12(11)8-18/h5-6,10-13,19H,2-4,7-8H2,1H3,(H,21,22)/t10?,11-,12+,13?
InChIKeyNUSRLTVIFGOESX-UNTZMWQOSA-N
XLogP-0.11
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

2-[2-(1-methylpyrazol-4-yl)ethyl]cyclobutane-1-carboxylic acid
CID 103019561
2-cyclopentyl-3-(1-methylpyrazol-4-yl)propanoic acid
CID 112569172
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
(2R)-2-(aminomethyl)-3-(1-methylpyrazol-4-yl)propanoic acid
CID 29061487
1-methoxy-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 62127498
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63784679
ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate
CID 83197701
1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-hydroxy-3-(1-methylpyrazol-4-yl)propan-1-one
CID 167900335
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid
CID 103004943
3-ethoxy-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 64541540

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (CID 167834717) is (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is Cn1cc(CC(O)C(=O)N2C[C@H]3CC(C(=O)O)C[C@H]3C2)cn1.
What is the InChIKey of (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is NUSRLTVIFGOESX-UNTZMWQOSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-17-6-9(5-16-17)2-13(19)14(20)18-7-11-3-10(15(21)22)4-12(11)8-18/h5-6,10-13,19H,2-4,7-8H2,1H3,(H,21,22)/t10?,11-,12+,13?.
What are the key properties of (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[2-hydroxy-3-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 167834717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).