(3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C17H18FN3O2 — CID 70776904

IUPAC(3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESNc1ncccc1CN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H18FN3O2/c18-13-5-1-3-11(7-13)14-9-21(10-15(14)17(22)23)8-12-4-2-6-20-16(12)19/h1-7,14-15H,8-10H2,(H2,19,20)(H,22,23)/t14-,15+/m0/s1
InChIKeyGJERRUGITWZRPQ-LSDHHAIUSA-N
MW315.35 g/mol
LogP2.10
Rot. Bonds4

About (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70776904) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70776904
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name(3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESNc1ncccc1CN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H18FN3O2/c18-13-5-1-3-11(7-13)14-9-21(10-15(14)17(22)23)8-12-4-2-6-20-16(12)19/h1-7,14-15H,8-10H2,(H2,19,20)(H,22,23)/t14-,15+/m0/s1
InChIKeyGJERRUGITWZRPQ-LSDHHAIUSA-N
XLogP2.10
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 9930471
(7-{[3-(Pyridin-2-ylamino)-propionylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 22594351
(7-{[4-(Methyl-pyridin-2-yl-amino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 44340569
2-[3-[4-(Trifluoromethyl)pyridin-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777174
3-[2-Oxo-3-[4-(pyridin-2-ylamino)butyl]imidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 132075741
3-[2-[4-[2-(Cyclopentylamino)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid
CID 121446959
(3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide
CID 95805090
(3S*,4R*)-4-phenyl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70756232
(3S*,4R*)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
CID 70783729
(3S*,4S*)-1-{[(cyclohexylmethyl)amino]carbonyl}-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid
CID 72901333
(2S,3R)-2-(4-fluorophenyl)-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 92416863
3-[4-[6-[4-(2-Pyrrolidin-1-ylethyl)piperazin-1-yl]-3-pyridinyl]phenyl]propanoic acid
CID 172437931

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70776904) is (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is Nc1ncccc1CN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GJERRUGITWZRPQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-13-5-1-3-11(7-13)14-9-21(10-15(14)17(22)23)8-12-4-2-6-20-16(12)19/h1-7,14-15H,8-10H2,(H2,19,20)(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70776904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).