2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride

C20H34ClN3O — CID 120760966

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
SMILESCC(C)CN(CC(C)C)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H33N3O.ClH/c1-15(2)10-23(11-16(3)4)20(24)14-22-12-18(19(21)13-22)17-8-6-5-7-9-17;/h5-9,15-16,18-19H,10-14,21H2,1-4H3;1H/t18-,19+;/m0./s1
InChIKeyUNNOPXNKKMYHAL-GRTNUQQKSA-N
MW367.97 g/mol
LogP2.98
Rot. Bonds7

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride (PubChem CID 120760966) has the molecular formula C20H34ClN3O and a molecular weight of 367.97 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
PubChem CID120760966
Molecular FormulaC20H34ClN3O
Molecular Weight367.97 g/mol
Exact Mass367.24
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
SMILESCC(C)CN(CC(C)C)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H33N3O.ClH/c1-15(2)10-23(11-16(3)4)20(24)14-22-12-18(19(21)13-22)17-8-6-5-7-9-17;/h5-9,15-16,18-19H,10-14,21H2,1-4H3;1H/t18-,19+;/m0./s1
InChIKeyUNNOPXNKKMYHAL-GRTNUQQKSA-N
XLogP2.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.97
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride
CID 120761456
2-[[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]amino]-N,N-dimethylpropanamide
CID 120761171
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 120762268
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclooctylacetamide;hydrochloride
CID 120761330
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 120761267
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 120761793
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide
CID 120760495
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclopropylcarbamoyl)acetamide;hydrochloride
CID 120761248
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide
CID 120762269

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride (CID 120760966) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride is CC(C)CN(CC(C)C)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride?
The InChIKey is UNNOPXNKKMYHAL-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H33N3O.ClH/c1-15(2)10-23(11-16(3)4)20(24)14-22-12-18(19(21)13-22)17-8-6-5-7-9-17;/h5-9,15-16,18-19H,10-14,21H2,1-4H3;1H/t18-,19+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride has a molecular weight of 367.97 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120760966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).