(3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide

C17H25N3O2 — CID 97438370

IUPAC(3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide
SMILESC=C(C)COc1ccccc1NC(=O)N1CC[C@H](N(C)C)C1
InChIInChI=1S/C17H25N3O2/c1-13(2)12-22-16-8-6-5-7-15(16)18-17(21)20-10-9-14(11-20)19(3)4/h5-8,14H,1,9-12H2,2-4H3,(H,18,21)/t14-/m0/s1
InChIKeyQVTBLJWZQHUOSU-AWEZNQCLSA-N
MW303.41 g/mol
LogP2.81
Rot. Bonds5

About (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide

(3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide (PubChem CID 97438370) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide
PubChem CID97438370
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide
SMILESC=C(C)COc1ccccc1NC(=O)N1CC[C@H](N(C)C)C1
InChIInChI=1S/C17H25N3O2/c1-13(2)12-22-16-8-6-5-7-15(16)18-17(21)20-10-9-14(11-20)19(3)4/h5-8,14H,1,9-12H2,2-4H3,(H,18,21)/t14-/m0/s1
InChIKeyQVTBLJWZQHUOSU-AWEZNQCLSA-N
XLogP2.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(S)-hydroxy(pyridin-2-yl)methyl]-N-[2-(2-methylprop-2-enoxy)phenyl]piperidine-1-carboxamide
CID 97455589
4-(3,6-dimethylpyrazin-2-yl)-N-[2-(2-methylprop-2-enoxy)phenyl]piperazine-1-carboxamide
CID 72941426
(4S)-N-(2-cyclopentyloxyphenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 125138727
1-N,4-N-bis[2-(2-methylprop-2-enoxy)phenyl]benzene-1,4-dicarboxamide
CID 17113421
2,2-dimethyl-N-[2-(2-methylprop-2-enoxy)phenyl]propanamide
CID 17113228
2-[[2-(2-methylprop-2-enoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17113215
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761
N-(2-ethoxyphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 90584758
(2S)-2-(2-hydroxyethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-3-oxopiperazine-1-carboxamide
CID 97445979
1-N-(2-butoxyphenyl)-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide
CID 87035683
(3S,4S)-3,4-dihydroxy-N-[2-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
CID 118761290
(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide
CID 129433516

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide (CID 97438370) is (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide is C=C(C)COc1ccccc1NC(=O)N1CC[C@H](N(C)C)C1.
What is the InChIKey of (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is QVTBLJWZQHUOSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13(2)12-22-16-8-6-5-7-15(16)18-17(21)20-10-9-14(11-20)19(3)4/h5-8,14H,1,9-12H2,2-4H3,(H,18,21)/t14-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide?
(3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97438370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).