(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol

C16H21ClN2O2 — CID 98629906

IUPAC(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol
SMILESC=CCN(C[C@H]1CC(c2ccc(Cl)cc2)=NO1)C[C@H](C)O
InChIInChI=1S/C16H21ClN2O2/c1-3-8-19(10-12(2)20)11-15-9-16(18-21-15)13-4-6-14(17)7-5-13/h3-7,12,15,20H,1,8-11H2,2H3/t12-,15+/m0/s1
InChIKeyZGJVNCWXLWTILY-SWLSCSKDSA-N
MW308.81 g/mol
LogP2.70
Rot. Bonds7

About (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol

(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol (PubChem CID 98629906) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol
PubChem CID98629906
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol
SMILESC=CCN(C[C@H]1CC(c2ccc(Cl)cc2)=NO1)C[C@H](C)O
InChIInChI=1S/C16H21ClN2O2/c1-3-8-19(10-12(2)20)11-15-9-16(18-21-15)13-4-6-14(17)7-5-13/h3-7,12,15,20H,1,8-11H2,2H3/t12-,15+/m0/s1
InChIKeyZGJVNCWXLWTILY-SWLSCSKDSA-N
XLogP2.70
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 42838600
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 98629783
(2S)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629340
(2R)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629339
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-methoxypropan-2-ol
CID 93177712
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-ethyl-2-methylpropanamide
CID 42669706
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629380
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
CID 98629516
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177306
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-methoxypropan-2-ol
CID 98629576
3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea
CID 93143644
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728451

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol?
The IUPAC name of (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol (CID 98629906) is (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol is C=CCN(C[C@H]1CC(c2ccc(Cl)cc2)=NO1)C[C@H](C)O.
What is the InChIKey of (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol?
The InChIKey is ZGJVNCWXLWTILY-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-3-8-19(10-12(2)20)11-15-9-16(18-21-15)13-4-6-14(17)7-5-13/h3-7,12,15,20H,1,8-11H2,2H3/t12-,15+/m0/s1.
What are the key properties of (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol?
(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol has a molecular weight of 308.81 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylamino]propan-2-ol is sourced from PubChem (CID 98629906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).