(3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide

C17H27N3O2 — CID 99777395

IUPAC(3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CC[C@@H]([C@H](C)O)C2)c(N(C)C)c1
InChIInChI=1S/C17H27N3O2/c1-12-5-6-14(16(9-12)19(3)4)10-18-17(22)20-8-7-15(11-20)13(2)21/h5-6,9,13,15,21H,7-8,10-11H2,1-4H3,(H,18,22)/t13-,15+/m0/s1
InChIKeyZFGBWZAHWRTTFG-DZGCQCFKSA-N
MW305.42 g/mol
LogP1.97
Rot. Bonds4

About (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide

(3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide (PubChem CID 99777395) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
PubChem CID99777395
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CC[C@@H]([C@H](C)O)C2)c(N(C)C)c1
InChIInChI=1S/C17H27N3O2/c1-12-5-6-14(16(9-12)19(3)4)10-18-17(22)20-8-7-15(11-20)13(2)21/h5-6,9,13,15,21H,7-8,10-11H2,1-4H3,(H,18,22)/t13-,15+/m0/s1
InChIKeyZFGBWZAHWRTTFG-DZGCQCFKSA-N
XLogP1.97
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 99777392
N-[[2-(dimethylamino)-4-methylphenyl]methyl]-4-ethyl-4-(hydroxymethyl)piperidine-1-carboxamide
CID 75436603
1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea
CID 97242826
N-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 86788732
N-[(2,5-dimethylfuran-3-yl)methyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438818
(2R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 99851395
3-(1-hydroxyethyl)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboxamide
CID 110028358
3-(1-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 75477203
(3R)-3-[(1S)-1-hydroxyethyl]-N-[[(2S)-1-propan-2-ylpiperidin-2-yl]methyl]pyrrolidine-1-carboxamide
CID 99108800
2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966187
N-[2-(2-bromophenyl)ethyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 86788748
(3S)-3-[(1S)-1-hydroxyethyl]-N-(5-methylhexyl)pyrrolidine-1-carboxamide
CID 97351621

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide (CID 99777395) is (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide is Cc1ccc(CNC(=O)N2CC[C@@H]([C@H](C)O)C2)c(N(C)C)c1.
What is the InChIKey of (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The InChIKey is ZFGBWZAHWRTTFG-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12-5-6-14(16(9-12)19(3)4)10-18-17(22)20-8-7-15(11-20)13(2)21/h5-6,9,13,15,21H,7-8,10-11H2,1-4H3,(H,18,22)/t13-,15+/m0/s1.
What are the key properties of (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
(3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide has a molecular weight of 305.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99777395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).