(1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol

C14H22N2O2 — CID 58964092

IUPAC(1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1
InChIInChI=1S/C14H22N2O2/c15-11(9-10-5-2-1-3-6-10)13(17)14(18)12-7-4-8-16-12/h1-3,5-6,11-14,16-18H,4,7-9,15H2/t11-,12-,13-,14-/m0/s1
InChIKeyPMUZVUFXSVUFHM-XUXIUFHCSA-N
MW250.34 g/mol
LogP0.03
Rot. Bonds5

About (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol

(1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol (PubChem CID 58964092) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol
PubChem CID58964092
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1
InChIInChI=1S/C14H22N2O2/c15-11(9-10-5-2-1-3-6-10)13(17)14(18)12-7-4-8-16-12/h1-3,5-6,11-14,16-18H,4,7-9,15H2/t11-,12-,13-,14-/m0/s1
InChIKeyPMUZVUFXSVUFHM-XUXIUFHCSA-N
XLogP0.03
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol with MolForge

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Related Compounds

butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate
CID 91309503
2-(1-methoxy-2-phenylethyl)pyrrolidine
CID 22456721
2,2-diphenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 118229705
2,2-diphenyl-1-pyrrolidin-2-ylethanol
CID 69294076
2,2-diphenyl-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 68647594
phenyl-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 68687169
methyl (2R)-3-phenyl-2-[(2R)-piperidin-2-yl]propanoate
CID 10490732
benzyl (2S)-2-hydroxy-2-[(2S)-pyrrolidin-2-yl]ethanesulfonate
CID 155141546
(2S,3R)-3-amino-1,1-difluoro-4-phenylbutan-2-ol
CID 97184226
(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol
CID 10585964
2-diphenylphosphoryl-1-pyrrolidin-2-ylethanol
CID 155698696
2-amino-3-phenyl-1-(5-phenylpyrrolidin-2-yl)propan-1-ol
CID 90822635

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol?
The IUPAC name of (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol (CID 58964092) is (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol.
What is the SMILES notation for (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol?
The canonical SMILES for (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol is N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1.
What is the InChIKey of (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol?
The InChIKey is PMUZVUFXSVUFHM-XUXIUFHCSA-N. The full InChI is InChI=1S/C14H22N2O2/c15-11(9-10-5-2-1-3-6-10)13(17)14(18)12-7-4-8-16-12/h1-3,5-6,11-14,16-18H,4,7-9,15H2/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol?
(1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-amino-4-phenyl-1-[(2S)-pyrrolidin-2-yl]butane-1,2-diol is sourced from PubChem (CID 58964092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).