(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide

C20H33N3O2 — CID 99856503

IUPAC(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
SMILESCOc1ccccc1[C@H](NC(=O)N1CC[C@@H](CN(C)C)C1)C(C)(C)C
InChIInChI=1S/C20H33N3O2/c1-20(2,3)18(16-9-7-8-10-17(16)25-6)21-19(24)23-12-11-15(14-23)13-22(4)5/h7-10,15,18H,11-14H2,1-6H3,(H,21,24)/t15-,18-/m0/s1
InChIKeyJGQPGRCBSNYEHB-YJBOKZPZSA-N
MW347.50 g/mol
LogP3.38
Rot. Bonds5

About (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide

(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide (PubChem CID 99856503) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
PubChem CID99856503
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
SMILESCOc1ccccc1[C@H](NC(=O)N1CC[C@@H](CN(C)C)C1)C(C)(C)C
InChIInChI=1S/C20H33N3O2/c1-20(2,3)18(16-9-7-8-10-17(16)25-6)21-19(24)23-12-11-15(14-23)13-22(4)5/h7-10,15,18H,11-14H2,1-6H3,(H,21,24)/t15-,18-/m0/s1
InChIKeyJGQPGRCBSNYEHB-YJBOKZPZSA-N
XLogP3.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 99625620
(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99628195
1-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
CID 110025380
3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539238
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443690
(3R)-N-[2-(2-chlorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99626919
(2S)-2-(4-tert-butylphenoxy)-1-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213549
(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213552
N-[1-(dimethylamino)butan-2-yl]-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 122559467
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927826
(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 99626946
1-[[1-(2-methoxyphenyl)-3-methylbutyl]carbamoyl]piperidine-4-carboxylic acid
CID 122004761

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide (CID 99856503) is (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide is COc1ccccc1[C@H](NC(=O)N1CC[C@@H](CN(C)C)C1)C(C)(C)C.
What is the InChIKey of (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide?
The InChIKey is JGQPGRCBSNYEHB-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-20(2,3)18(16-9-7-8-10-17(16)25-6)21-19(24)23-12-11-15(14-23)13-22(4)5/h7-10,15,18H,11-14H2,1-6H3,(H,21,24)/t15-,18-/m0/s1.
What are the key properties of (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide?
(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide has a molecular weight of 347.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99856503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).