(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid

C29H43ClFN3O3 — CID 138659794

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid
SMILESC[C@H]1CN([C@@H](CC2CCCCC2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C29H43ClFN3O3/c1-19-16-32(26(28(36)37)14-20-8-6-5-7-9-20)12-13-34(19)27(35)24-18-33(29(2,3)4)17-23(24)22-11-10-21(30)15-25(22)31/h10-11,15,19-20,23-24,26H,5-9,12-14,16-18H2,1-4H3,(H,36,37)/t19-,23-,24+,26-/m0/s1
InChIKeyNOKKTMJQBGAGQB-VSTDWJMWSA-N
MW536.13 g/mol
LogP5.25
Rot. Bonds6

About (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid (PubChem CID 138659794) has the molecular formula C29H43ClFN3O3 and a molecular weight of 536.13 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid
PubChem CID138659794
Molecular FormulaC29H43ClFN3O3
Molecular Weight536.13 g/mol
Exact Mass535.30
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid
SMILESC[C@H]1CN([C@@H](CC2CCCCC2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C29H43ClFN3O3/c1-19-16-32(26(28(36)37)14-20-8-6-5-7-9-20)12-13-34(19)27(35)24-18-33(29(2,3)4)17-23(24)22-11-10-21(30)15-25(22)31/h10-11,15,19-20,23-24,26H,5-9,12-14,16-18H2,1-4H3,(H,36,37)/t19-,23-,24+,26-/m0/s1
InChIKeyNOKKTMJQBGAGQB-VSTDWJMWSA-N
XLogP5.25
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.13
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid (CID 138659794) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid is C[C@H]1CN([C@@H](CC2CCCCC2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid?
The InChIKey is NOKKTMJQBGAGQB-VSTDWJMWSA-N. The full InChI is InChI=1S/C29H43ClFN3O3/c1-19-16-32(26(28(36)37)14-20-8-6-5-7-9-20)12-13-34(19)27(35)24-18-33(29(2,3)4)17-23(24)22-11-10-21(30)15-25(22)31/h10-11,15,19-20,23-24,26H,5-9,12-14,16-18H2,1-4H3,(H,36,37)/t19-,23-,24+,26-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid has a molecular weight of 536.13 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 138659794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).