(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol

C16H24N2OS — CID 97055622

IUPAC(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol
SMILESO[C@@]1(CN[C@@H]2CCN(Cc3ccccc3)C2)CCSC1
InChIInChI=1S/C16H24N2OS/c19-16(7-9-20-13-16)12-17-15-6-8-18(11-15)10-14-4-2-1-3-5-14/h1-5,15,17,19H,6-13H2/t15-,16-/m1/s1
InChIKeyVKTZYAJZIOAOCW-HZPDHXFCSA-N
MW292.45 g/mol
LogP1.72
Rot. Bonds5

About (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol

(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol (PubChem CID 97055622) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol
PubChem CID97055622
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol
SMILESO[C@@]1(CN[C@@H]2CCN(Cc3ccccc3)C2)CCSC1
InChIInChI=1S/C16H24N2OS/c19-16(7-9-20-13-16)12-17-15-6-8-18(11-15)10-14-4-2-1-3-5-14/h1-5,15,17,19H,6-13H2/t15-,16-/m1/s1
InChIKeyVKTZYAJZIOAOCW-HZPDHXFCSA-N
XLogP1.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1-benzylpiperidin-3-yl)amino]methyl]cyclopentan-1-ol
CID 65105573
1-benzyl-N-[(1-ethylcyclobutyl)methyl]pyrrolidin-3-amine
CID 103748632
3-[[(1-benzylpiperidin-3-yl)amino]methyl]oxolan-3-ol
CID 103904817
(3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol
CID 99777650
1-benzyl-N-[(4-methyloxan-4-yl)methyl]pyrrolidin-3-amine
CID 103748644
1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
CID 54251680
1-benzyl-N-(1-bicyclo[1.1.1]pentanyl)pyrrolidin-3-amine
CID 167503574
1-benzyl-N-(2-cyclobutylethyl)pyrrolidin-3-amine
CID 115690185
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
1-benzyl-N-[(2-methylcyclopentyl)methyl]pyrrolidin-3-amine
CID 107417487
1-benzyl-N-[(1-methylcyclopropyl)methyl]piperidin-4-amine
CID 103724488

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol?
The IUPAC name of (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol (CID 97055622) is (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol.
What is the SMILES notation for (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol?
The canonical SMILES for (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol is O[C@@]1(CN[C@@H]2CCN(Cc3ccccc3)C2)CCSC1.
What is the InChIKey of (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol?
The InChIKey is VKTZYAJZIOAOCW-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-16(7-9-20-13-16)12-17-15-6-8-18(11-15)10-14-4-2-1-3-5-14/h1-5,15,17,19H,6-13H2/t15-,16-/m1/s1.
What are the key properties of (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol?
(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol has a molecular weight of 292.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol is sourced from PubChem (CID 97055622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).