(3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C17H23N3O3 — CID 72907662

IUPAC(3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(c2cc(C(=O)NC3CC3)ccn2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23N3O3/c1-10(2)13-8-20(9-14(13)17(22)23)15-7-11(5-6-18-15)16(21)19-12-3-4-12/h5-7,10,12-14H,3-4,8-9H2,1-2H3,(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyFICKKROMESBWRB-UONOGXRCSA-N
MW317.39 g/mol
LogP1.77
Rot. Bonds5

About (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72907662) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72907662
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(c2cc(C(=O)NC3CC3)ccn2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23N3O3/c1-10(2)13-8-20(9-14(13)17(22)23)15-7-11(5-6-18-15)16(21)19-12-3-4-12/h5-7,10,12-14H,3-4,8-9H2,1-2H3,(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyFICKKROMESBWRB-UONOGXRCSA-N
XLogP1.77
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminocyclohexyl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 119478490
N-cyclopropyl-2-(3-oxo-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)pyridine-4-carboxamide
CID 72935944
N-cyclopropyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridine-4-carboxamide
CID 117083309
N-cyclopropyl-2-[4-(2-methoxyphenoxy)piperidin-1-yl]pyridine-4-carboxamide
CID 72916898
2-(4-methylpiperazin-1-yl)-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 119453711
N-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
CID 126562476
N-cyclopentyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridine-4-carboxamide
CID 109166043
2-(4-methylpiperazin-1-yl)-N-piperidin-3-ylpyridine-4-carboxamide
CID 119428584
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
2-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-4-carboxylic acid
CID 83832434
N-cycloheptyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-4-carboxamide
CID 109174532
3-[(2-chloropyridine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103932881

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72907662) is (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(c2cc(C(=O)NC3CC3)ccn2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FICKKROMESBWRB-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-10(2)13-8-20(9-14(13)17(22)23)15-7-11(5-6-18-15)16(21)19-12-3-4-12/h5-7,10,12-14H,3-4,8-9H2,1-2H3,(H,19,21)(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(cyclopropylcarbamoyl)-2-pyridinyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72907662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).