(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide

C18H28FN3O — CID 45251677

IUPAC(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccc(F)c2)CN1C(C)C
InChIInChI=1S/C18H28FN3O/c1-12(2)21-18(23)17-9-16(11-22(17)13(3)4)20-10-14-6-5-7-15(19)8-14/h5-8,12-13,16-17,20H,9-11H2,1-4H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyMSTXFGJWQYKQSG-SJORKVTESA-N
MW321.44 g/mol
LogP2.29
Rot. Bonds6

About (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 45251677) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
PubChem CID45251677
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccc(F)c2)CN1C(C)C
InChIInChI=1S/C18H28FN3O/c1-12(2)21-18(23)17-9-16(11-22(17)13(3)4)20-10-14-6-5-7-15(19)8-14/h5-8,12-13,16-17,20H,9-11H2,1-4H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyMSTXFGJWQYKQSG-SJORKVTESA-N
XLogP2.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-[(3-methylphenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 29152058
(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 28954775
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 45236019
(2S,4R)-4-(naphthalen-1-ylmethylamino)-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 28822745
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
(2S,4R)-4-[(2-methyl-3-phenylprop-2-enyl)amino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 91940254
(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45222870
(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45223108
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91040084
1-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434840
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45250777
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide (CID 45251677) is (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccc(F)c2)CN1C(C)C.
What is the InChIKey of (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is MSTXFGJWQYKQSG-SJORKVTESA-N. The full InChI is InChI=1S/C18H28FN3O/c1-12(2)21-18(23)17-9-16(11-22(17)13(3)4)20-10-14-6-5-7-15(19)8-14/h5-8,12-13,16-17,20H,9-11H2,1-4H3,(H,21,23)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 321.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45251677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).