(2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid

C15H20FNO3 — CID 155074663

IUPAC(2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid
SMILESCCC[C@@H]1CC[C@@H](C(O)c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C15H20FNO3/c1-2-4-12-7-8-13(17(12)15(19)20)14(18)10-5-3-6-11(16)9-10/h3,5-6,9,12-14,18H,2,4,7-8H2,1H3,(H,19,20)/t12-,13+,14?/m1/s1
InChIKeyRQJARSCWYXJJGD-AMIUJLCOSA-N
MW281.33 g/mol
LogP3.17
Rot. Bonds4

About (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid

(2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid (PubChem CID 155074663) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid
PubChem CID155074663
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid
SMILESCCC[C@@H]1CC[C@@H](C(O)c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C15H20FNO3/c1-2-4-12-7-8-13(17(12)15(19)20)14(18)10-5-3-6-11(16)9-10/h3,5-6,9,12-14,18H,2,4,7-8H2,1H3,(H,19,20)/t12-,13+,14?/m1/s1
InChIKeyRQJARSCWYXJJGD-AMIUJLCOSA-N
XLogP3.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (2R,5R)-2-[(R)-(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate;benzyl (2R,5R)-2-formyl-5-propylpyrrolidine-1-carboxylate
CID 157137269
(2R,6S)-2-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-6-propylpiperidine-1-carboxylic acid
CID 155127712
(2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid
CID 155127622
(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid
CID 155127088
tert-butyl (2R,5R)-2-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate
CID 175179250
tert-butyl (2R,5R)-2-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate
CID 155694855
(S)-(3-fluorophenyl)-[(2R,5R)-5-propylpyrrolidin-2-yl]methanol
CID 138473395
(R)-(3-fluorophenyl)-[(2S,5R)-5-propylpyrrolidin-2-yl]methanol;hydrochloride
CID 138473458
(4-butylcyclohexyl)-(3-fluorophenyl)methanol
CID 114978561
3-[1-[1-(3-fluorophenyl)propyl]piperidin-4-yl]propanoic acid
CID 114873048
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide
CID 90986146

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid (CID 155074663) is (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid is CCC[C@@H]1CC[C@@H](C(O)c2cccc(F)c2)N1C(=O)O.
What is the InChIKey of (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid?
The InChIKey is RQJARSCWYXJJGD-AMIUJLCOSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-2-4-12-7-8-13(17(12)15(19)20)14(18)10-5-3-6-11(16)9-10/h3,5-6,9,12-14,18H,2,4,7-8H2,1H3,(H,19,20)/t12-,13+,14?/m1/s1.
What are the key properties of (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid?
(2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155074663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).