[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol

C12H18N2O — CID 93087782

IUPAC[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol
SMILESN[C@@]1(CO)CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H18N2O/c13-12(10-15)6-7-14(9-12)8-11-4-2-1-3-5-11/h1-5,15H,6-10,13H2/t12-/m0/s1
InChIKeyJTBHAUAMGKMSLU-LBPRGKRZSA-N
MW206.29 g/mol
LogP0.58
Rot. Bonds3

About [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol

[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol (PubChem CID 93087782) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol
PubChem CID93087782
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol
SMILESN[C@@]1(CO)CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H18N2O/c13-12(10-15)6-7-14(9-12)8-11-4-2-1-3-5-11/h1-5,15H,6-10,13H2/t12-/m0/s1
InChIKeyJTBHAUAMGKMSLU-LBPRGKRZSA-N
XLogP0.58
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328
[4-amino-1-[(4-methylphenyl)methyl]piperidin-4-yl]methanol
CID 117012093
1-benzyl-3-(trifluoromethyl)pyrrolidin-3-amine
CID 53403180
(1-benzyl-3-methoxypyrrolidin-3-yl)methanol
CID 19382171
1-benzyl-4-(fluoromethyl)azepan-4-amine
CID 115041654
1-benzyl-4-(2-methoxyethyl)piperidin-4-amine
CID 83912968
[(3S)-1-benzyl-3-(dibenzylamino)pyrrolidin-3-yl]methanol
CID 54376302
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
2-[[3-(aminomethyl)-1-benzylpyrrolidin-3-yl]amino]ethanol
CID 65380537
N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane
CID 91360741
1-benzyl-3-(difluoromethyl)pyrrolidin-3-ol
CID 80605715
4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline
CID 124566342

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol (CID 93087782) is [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol is N[C@@]1(CO)CCN(Cc2ccccc2)C1.
What is the InChIKey of [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol?
The InChIKey is JTBHAUAMGKMSLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N2O/c13-12(10-15)6-7-14(9-12)8-11-4-2-1-3-5-11/h1-5,15H,6-10,13H2/t12-/m0/s1.
What are the key properties of [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol?
[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol has a molecular weight of 206.29 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 93087782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).