N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide

C19H29N3O2 — CID 120743530

IUPACN-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)9-17(23)21-11-18(24)22-12-15(10-20)16(13-22)14-7-5-4-6-8-14/h4-8,15-16H,9-13,20H2,1-3H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyPPESAGMPLZITGO-CVEARBPZSA-N
MW331.46 g/mol
LogP1.74
Rot. Bonds5

About N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide

N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 120743530) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID120743530
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)9-17(23)21-11-18(24)22-12-15(10-20)16(13-22)14-7-5-4-6-8-14/h4-8,15-16H,9-13,20H2,1-3H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyPPESAGMPLZITGO-CVEARBPZSA-N
XLogP1.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 120744894
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-cyclopentylpropanamide;hydrochloride
CID 120742947
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 120742751
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-5-oxopentanamide
CID 120745733
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;dihydrochloride
CID 120742807
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
CID 120744562
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide (CID 120743530) is N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is PPESAGMPLZITGO-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2,3)9-17(23)21-11-18(24)22-12-15(10-20)16(13-22)14-7-5-4-6-8-14/h4-8,15-16H,9-13,20H2,1-3H3,(H,21,23)/t15-,16+/m1/s1.
What are the key properties of N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide?
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 331.46 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 120743530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).