(2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol

C12H17NO3 — CID 11276120

IUPAC(2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol
SMILESC=C[C@H](O)[C@H](O)CN(O)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-2-11(14)12(15)9-13(16)8-10-6-4-3-5-7-10/h2-7,11-12,14-16H,1,8-9H2/t11-,12+/m0/s1
InChIKeyVPMMGEBJNDLRID-NWDGAFQWSA-N
MW223.27 g/mol
LogP0.79
Rot. Bonds6

About (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol

(2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol (PubChem CID 11276120) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol
PubChem CID11276120
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol
SMILESC=C[C@H](O)[C@H](O)CN(O)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-2-11(14)12(15)9-13(16)8-10-6-4-3-5-7-10/h2-7,11-12,14-16H,1,8-9H2/t11-,12+/m0/s1
InChIKeyVPMMGEBJNDLRID-NWDGAFQWSA-N
XLogP0.79
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2'-((Phenylmethyl)imino)bisethanol
CID 7553
(R)-(+)-1-Benzyl-3-pyrrolidinol
CID 643472
(3S,4S)-(+)-1-Benzyl-3,4-pyrrolidindiol
CID 2734057
(3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol
CID 7021491
N-benzyl-3-pyrrolidinol
CID 69889
rac-(3R,4S)-1-benzylpyrrolidine-3,4-diol
CID 536645
(S)-(-)-1-Benzyl-3-pyrrolidinol
CID 2733875
1-(Phenylmethyl)-1,2,3,6-tetrahydropyridin-3-ol
CID 6421550
3-(Benzylamino)propane-1,2-diol
CID 2793828
Benzenemethanaminium, N,N-bis(2-hydroxyethyl)-N-methyl-, hydroxide (1:1)
CID 118526
(3R,4S)-1-benzylpyrrolidine-3,4-diol
CID 13320307
3-(Methyl(phenylmethyl)amino)-1,2-propanediol
CID 108434

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol?
The IUPAC name of (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol (CID 11276120) is (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol.
What is the SMILES notation for (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol?
The canonical SMILES for (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol is C=C[C@H](O)[C@H](O)CN(O)Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol?
The InChIKey is VPMMGEBJNDLRID-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-11(14)12(15)9-13(16)8-10-6-4-3-5-7-10/h2-7,11-12,14-16H,1,8-9H2/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol?
(2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol has a molecular weight of 223.27 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[benzyl(hydroxy)amino]pent-4-ene-2,3-diol is sourced from PubChem (CID 11276120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).