(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid

C16H19N3O6S — CID 122114816

IUPAC(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6S/c1-9-11(16(22)23)3-2-6-18(9)14(20)8-26-13-5-4-10(15(17)21)7-12(13)19(24)25/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,17,21)(H,22,23)/t9-,11-/m1/s1
InChIKeyFKMKDZPXQVCYEH-MWLCHTKSSA-N
MW381.41 g/mol
LogP1.50
Rot. Bonds6

About (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122114816) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122114816
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6S/c1-9-11(16(22)23)3-2-6-18(9)14(20)8-26-13-5-4-10(15(17)21)7-12(13)19(24)25/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,17,21)(H,22,23)/t9-,11-/m1/s1
InChIKeyFKMKDZPXQVCYEH-MWLCHTKSSA-N
XLogP1.50
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
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

4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 119354513
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119592894
4-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119516903
(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115004
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681921
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26911051
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 119632528
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid (CID 122114816) is (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is FKMKDZPXQVCYEH-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-9-11(16(22)23)3-2-6-18(9)14(20)8-26-13-5-4-10(15(17)21)7-12(13)19(24)25/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,17,21)(H,22,23)/t9-,11-/m1/s1.
What are the key properties of (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).