N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide

C14H20N2O2 — CID 114088803

IUPACN-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide
SMILESCc1cccc(C(=O)N(C)[C@H]2CNC[C@@H]2O)c1C
InChIInChI=1S/C14H20N2O2/c1-9-5-4-6-11(10(9)2)14(18)16(3)12-7-15-8-13(12)17/h4-6,12-13,15,17H,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyZJVTXDYKDZVANW-STQMWFEESA-N
MW248.33 g/mol
LogP0.71
Rot. Bonds2

About N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide

N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide (PubChem CID 114088803) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide
PubChem CID114088803
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide
SMILESCc1cccc(C(=O)N(C)[C@H]2CNC[C@@H]2O)c1C
InChIInChI=1S/C14H20N2O2/c1-9-5-4-6-11(10(9)2)14(18)16(3)12-7-15-8-13(12)17/h4-6,12-13,15,17H,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyZJVTXDYKDZVANW-STQMWFEESA-N
XLogP0.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,2,3-trimethyl-N-piperidin-3-ylbenzamide
CID 54923746
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea
CID 43596820
N-(4-hydroxypyrrolidin-3-yl)-N-methyl-1H-pyrrole-2-carboxamide
CID 74884160
2-chloro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylfuran-3-carboxamide
CID 106688427
2-(azetidin-3-yl)-1-(2,3-dimethylphenyl)propan-1-one
CID 116680775
4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide
CID 114088799
3-hydroxy-N,2-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 82829855
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 43596000
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylnaphthalene-2-carboxamide
CID 43595828
N-[(1R,2R)-2-hydroxycyclohexyl]-N,2-dimethyl-3-nitrobenzamide
CID 19061815
2,3-dimethyl-N-(5-methylpiperidin-3-yl)benzamide
CID 107585123
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide?
The IUPAC name of N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide (CID 114088803) is N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide is Cc1cccc(C(=O)N(C)[C@H]2CNC[C@@H]2O)c1C.
What is the InChIKey of N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide?
The InChIKey is ZJVTXDYKDZVANW-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-5-4-6-11(10(9)2)14(18)16(3)12-7-15-8-13(12)17/h4-6,12-13,15,17H,7-8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide?
N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide has a molecular weight of 248.33 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N,2,3-trimethylbenzamide is sourced from PubChem (CID 114088803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).