(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid

C15H18N2O6S — CID 119173879

IUPAC(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1SC
InChIInChI=1S/C15H18N2O6S/c1-23-12-7-11(17(21)22)10(6-13(12)24-2)14(18)16-5-3-4-9(8-16)15(19)20/h6-7,9H,3-5,8H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyYOEDWVFRCHCGMT-VIFPVBQESA-N
MW354.38 g/mol
LogP2.26
Rot. Bonds5

About (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid

(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid (PubChem CID 119173879) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
PubChem CID119173879
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1SC
InChIInChI=1S/C15H18N2O6S/c1-23-12-7-11(17(21)22)10(6-13(12)24-2)14(18)16-5-3-4-9(8-16)15(19)20/h6-7,9H,3-5,8H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyYOEDWVFRCHCGMT-VIFPVBQESA-N
XLogP2.26
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.26
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

(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120978678
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119622411
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119662203
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 34326003
[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 121146575

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid (CID 119173879) is (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid is COc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1SC.
What is the InChIKey of (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is YOEDWVFRCHCGMT-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-23-12-7-11(17(21)22)10(6-13(12)24-2)14(18)16-5-3-4-9(8-16)15(19)20/h6-7,9H,3-5,8H2,1-2H3,(H,19,20)/t9-/m0/s1.
What are the key properties of (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 354.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119173879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).