N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide

C14H18N2O4 — CID 79404212

IUPACN-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H18N2O4/c1-9(17)15-6-10-2-4-11(5-3-10)14(20)16-7-12(18)13(19)8-16/h2-5,12-13,18-19H,6-8H2,1H3,(H,15,17)/t12-,13+
InChIKeyITRQLGIVMFIACT-BETUJISGSA-N
MW278.31 g/mol
LogP-0.50
Rot. Bonds3

About N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide

N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide (PubChem CID 79404212) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide
PubChem CID79404212
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H18N2O4/c1-9(17)15-6-10-2-4-11(5-3-10)14(20)16-7-12(18)13(19)8-16/h2-5,12-13,18-19H,6-8H2,1H3,(H,15,17)/t12-,13+
InChIKeyITRQLGIVMFIACT-BETUJISGSA-N
XLogP-0.50
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 62917587
N-[[4-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]acetamide
CID 43393426
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326
N-[[4-(3,5-dioxopiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 66084325
N-[[4-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 95759214
N-[[4-[(3R)-3-[(1S)-1-aminoethyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 124691388
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 106671289
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
N-[[4-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 95342576
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210928
4-(acetamidomethyl)benzoate
CID 4573914

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide (CID 79404212) is N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide?
The InChIKey is ITRQLGIVMFIACT-BETUJISGSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(17)15-6-10-2-4-11(5-3-10)14(20)16-7-12(18)13(19)8-16/h2-5,12-13,18-19H,6-8H2,1H3,(H,15,17)/t12-,13+.
What are the key properties of N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide?
N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide has a molecular weight of 278.31 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide is sourced from PubChem (CID 79404212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).