1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol

C14H22N2O — CID 120761553

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H22N2O/c1-14(2,17)10-16-8-12(13(15)9-16)11-6-4-3-5-7-11/h3-7,12-13,17H,8-10,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyROUMSVKOAHJELZ-QWHCGFSZSA-N
MW234.34 g/mol
LogP1.18
Rot. Bonds3

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol (PubChem CID 120761553) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol
PubChem CID120761553
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C14H22N2O/c1-14(2,17)10-16-8-12(13(15)9-16)11-6-4-3-5-7-11/h3-7,12-13,17H,8-10,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyROUMSVKOAHJELZ-QWHCGFSZSA-N
XLogP1.18
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
2-methyl-1-(3-phenylazetidin-1-yl)propan-2-ol
CID 104549809
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-2-ol
CID 166260157
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate
CID 120846805
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
2-(3-amino-4-phenylpyrrolidin-1-yl)acetonitrile
CID 118128434
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate;hydrochloride
CID 120846804
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
(3R,4S)-1-(3-methoxypropyl)-4-phenylpyrrolidin-3-amine
CID 86283678
(3S,4R)-1-[(1-methylcyclobutyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846833

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol (CID 120761553) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is ROUMSVKOAHJELZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N2O/c1-14(2,17)10-16-8-12(13(15)9-16)11-6-4-3-5-7-11/h3-7,12-13,17H,8-10,15H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 234.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 120761553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).