2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C29H35Cl3F4N4O4 — CID 118324895

IUPAC2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)C1(C(=O)NCc2cccc(Cl)c2F)CC(F)CN1C(=O)O.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H21ClF2N2O3.C12H13ClF2N2O.ClH/c1-16(2,3)17(7-11(19)9-22(17)15(24)25)14(23)21-8-10-5-4-6-12(18)13(10)20;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;/h4-6,11H,7-9H2,1-3H3,(H,21,23)(H,24,25);1-3,8,10,16H,4-6H2,(H,17,18);1H/t;8-,10+;/m.1./s1
InChIKeyDKDWSRDRWHNCIL-IBDNRCASSA-N
MW685.97 g/mol
LogP5.82
Rot. Bonds6

About 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118324895) has the molecular formula C29H35Cl3F4N4O4 and a molecular weight of 685.97 g/mol. Its IUPAC name is 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID118324895
Molecular FormulaC29H35Cl3F4N4O4
Molecular Weight685.97 g/mol
Exact Mass684.17
IUPAC Name2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)C1(C(=O)NCc2cccc(Cl)c2F)CC(F)CN1C(=O)O.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H21ClF2N2O3.C12H13ClF2N2O.ClH/c1-16(2,3)17(7-11(19)9-22(17)15(24)25)14(23)21-8-10-5-4-6-12(18)13(10)20;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;/h4-6,11H,7-9H2,1-3H3,(H,21,23)(H,24,25);1-3,8,10,16H,4-6H2,(H,17,18);1H/t;8-,10+;/m.1./s1
InChIKeyDKDWSRDRWHNCIL-IBDNRCASSA-N
XLogP5.82
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.97
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 130322552
(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118341744
(1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126641393
N-[(3-chloro-2-fluorophenyl)methyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166772330
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 130322558
methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate
CID 141341418
(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
CID 141341383
(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
CID 141341408
(2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 176886147
4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 123841622
(2S,4S)-N-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28944036

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 118324895) is 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is CC(C)(C)C1(C(=O)NCc2cccc(Cl)c2F)CC(F)CN1C(=O)O.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is DKDWSRDRWHNCIL-IBDNRCASSA-N. The full InChI is InChI=1S/C17H21ClF2N2O3.C12H13ClF2N2O.ClH/c1-16(2,3)17(7-11(19)9-22(17)15(24)25)14(23)21-8-10-5-4-6-12(18)13(10)20;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;/h4-6,11H,7-9H2,1-3H3,(H,21,23)(H,24,25);1-3,8,10,16H,4-6H2,(H,17,18);1H/t;8-,10+;/m.1./s1.
What are the key properties of 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 685.97 g/mol, XLogP of 5.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118324895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).