(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide

C19H31N3O — CID 99625620

IUPAC(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CC[C@@H](CN(C)C)C1)c1ccccc1
InChIInChI=1S/C19H31N3O/c1-15(2)12-18(17-8-6-5-7-9-17)20-19(23)22-11-10-16(14-22)13-21(3)4/h5-9,15-16,18H,10-14H2,1-4H3,(H,20,23)/t16-,18-/m0/s1
InChIKeyUBCBQQPXDJUDFE-WMZOPIPTSA-N
MW317.48 g/mol
LogP3.37
Rot. Bonds6

About (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide

(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide (PubChem CID 99625620) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
PubChem CID99625620
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CC[C@@H](CN(C)C)C1)c1ccccc1
InChIInChI=1S/C19H31N3O/c1-15(2)12-18(17-8-6-5-7-9-17)20-19(23)22-11-10-16(14-22)13-21(3)4/h5-9,15-16,18H,10-14H2,1-4H3,(H,20,23)/t16-,18-/m0/s1
InChIKeyUBCBQQPXDJUDFE-WMZOPIPTSA-N
XLogP3.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 115965790
(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 99626946
(3R)-1-(dimethylsulfamoyl)-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-3-carboxamide
CID 30379738
N-(1,2-diphenylethyl)-3-methylpyrrolidine-1-carboxamide
CID 86880551
(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 99856503
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
1-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
CID 110025380
N-(3-methyl-1-phenylbutyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 51199351
N-[(1R)-3-methyl-1-phenylbutyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27853385
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 63067293
4-(hydroxymethyl)-N-(3-methyl-1-thiophen-2-ylbutyl)piperidine-1-carboxamide
CID 110901055
1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
CID 122001930

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide (CID 99625620) is (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide is CC(C)C[C@H](NC(=O)N1CC[C@@H](CN(C)C)C1)c1ccccc1.
What is the InChIKey of (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide?
The InChIKey is UBCBQQPXDJUDFE-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H31N3O/c1-15(2)12-18(17-8-6-5-7-9-17)20-19(23)22-11-10-16(14-22)13-21(3)4/h5-9,15-16,18H,10-14H2,1-4H3,(H,20,23)/t16-,18-/m0/s1.
What are the key properties of (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide?
(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide has a molecular weight of 317.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99625620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).