2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride

C22H33ClN4O2 — CID 120762054

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H32N4O2.ClH/c23-20-15-24(14-19(20)17-6-2-1-3-7-17)16-21(27)25-12-8-18(9-13-25)22(28)26-10-4-5-11-26;/h1-3,6-7,18-20H,4-5,8-16,23H2;1H/t19-,20+;/m0./s1
InChIKeyLHSUKSSDHSEJKO-CMXBXVFLSA-N
MW420.99 g/mol
LogP1.70
Rot. Bonds4

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 120762054) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID120762054
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H32N4O2.ClH/c23-20-15-24(14-19(20)17-6-2-1-3-7-17)16-21(27)25-12-8-18(9-13-25)22(28)26-10-4-5-11-26;/h1-3,6-7,18-20H,4-5,8-16,23H2;1H/t19-,20+;/m0./s1
InChIKeyLHSUKSSDHSEJKO-CMXBXVFLSA-N
XLogP1.70
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
N-[1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperidin-3-yl]acetamide
CID 120761183
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 120760654
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120760678
4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one
CID 120761451
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetyl]piperidine-3-carboxamide
CID 120758703
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclooctylacetamide;hydrochloride
CID 120761330
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclopropylcarbamoyl)acetamide;hydrochloride
CID 120761248

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride (CID 120762054) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride is Cl.N[C@@H]1CN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is LHSUKSSDHSEJKO-CMXBXVFLSA-N. The full InChI is InChI=1S/C22H32N4O2.ClH/c23-20-15-24(14-19(20)17-6-2-1-3-7-17)16-21(27)25-12-8-18(9-13-25)22(28)26-10-4-5-11-26;/h1-3,6-7,18-20H,4-5,8-16,23H2;1H/t19-,20+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 420.99 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120762054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).