N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide

C13H17ClN2O3 — CID 79419846

IUPACN-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H17ClN2O3/c1-8-9(14)3-2-4-10(8)15-13(19)7-16-5-11(17)12(18)6-16/h2-4,11-12,17-18H,5-7H2,1H3,(H,15,19)/t11-,12+
InChIKeyQVBGIDHQPONQDP-TXEJJXNPSA-N
MW284.74 g/mol
LogP0.62
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide

N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide (PubChem CID 79419846) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
PubChem CID79419846
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H17ClN2O3/c1-8-9(14)3-2-4-10(8)15-13(19)7-16-5-11(17)12(18)6-16/h2-4,11-12,17-18H,5-7H2,1H3,(H,15,19)/t11-,12+
InChIKeyQVBGIDHQPONQDP-TXEJJXNPSA-N
XLogP0.62
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17270452
2-(3-amino-5-methylpiperidin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 79992916
N-(3-chloro-2-methylphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 22199009
N-(3-chloro-2-methylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 47279950
(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954443
N-(3-chloro-2-methylphenyl)-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 134038865
N-(3-chloro-2-methylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6465296
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134253
N-(3-chloro-2-methylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]acetamide
CID 171327738
N-(3-chloro-2-methylphenyl)-2-[3-(methylaminomethyl)piperidin-1-yl]acetamide;hydrochloride
CID 119914494
2-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735131

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide (CID 79419846) is N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide is Cc1c(Cl)cccc1NC(=O)CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The InChIKey is QVBGIDHQPONQDP-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-9(14)3-2-4-10(8)15-13(19)7-16-5-11(17)12(18)6-16/h2-4,11-12,17-18H,5-7H2,1H3,(H,15,19)/t11-,12+.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide has a molecular weight of 284.74 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 79419846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).