(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid

C17H19N3O4S — CID 122124843

IUPAC(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H19N3O4S/c1-11-15(17(21)22)6-3-7-19(11)9-13-10-25-16(18-13)12-4-2-5-14(8-12)20(23)24/h2,4-5,8,10-11,15H,3,6-7,9H2,1H3,(H,21,22)/t11-,15-/m1/s1
InChIKeyYKQCPEJHSGTHQP-IAQYHMDHSA-N
MW361.42 g/mol
LogP3.40
Rot. Bonds5

About (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 122124843) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID122124843
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H19N3O4S/c1-11-15(17(21)22)6-3-7-19(11)9-13-10-25-16(18-13)12-4-2-5-14(8-12)20(23)24/h2,4-5,8,10-11,15H,3,6-7,9H2,1H3,(H,21,22)/t11-,15-/m1/s1
InChIKeyYKQCPEJHSGTHQP-IAQYHMDHSA-N
XLogP3.40
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole
CID 86806756
1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371085
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
(2R,3R)-2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylic acid
CID 122124812
(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124808
(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115734
[1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol
CID 111468862
2-methyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79370396
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
CID 75439268
[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781008

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 122124843) is (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is YKQCPEJHSGTHQP-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11-15(17(21)22)6-3-7-19(11)9-13-10-25-16(18-13)12-4-2-5-14(8-12)20(23)24/h2,4-5,8,10-11,15H,3,6-7,9H2,1H3,(H,21,22)/t11-,15-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122124843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).