3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol

C16H21N3O3 — CID 124752843

IUPAC3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol
SMILESCCN(Cc1nnc(C2CC2)o1)C[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C16H21N3O3/c1-2-19(9-14(21)12-4-3-5-13(20)8-12)10-15-17-18-16(22-15)11-6-7-11/h3-5,8,11,14,20-21H,2,6-7,9-10H2,1H3/t14-/m1/s1
InChIKeyKMQPIPMUZMNRBW-CQSZACIVSA-N
MW303.36 g/mol
LogP2.21
Rot. Bonds7

About 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol

3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol (PubChem CID 124752843) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol
PubChem CID124752843
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol
SMILESCCN(Cc1nnc(C2CC2)o1)C[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C16H21N3O3/c1-2-19(9-14(21)12-4-3-5-13(20)8-12)10-15-17-18-16(22-15)11-6-7-11/h3-5,8,11,14,20-21H,2,6-7,9-10H2,1H3/t14-/m1/s1
InChIKeyKMQPIPMUZMNRBW-CQSZACIVSA-N
XLogP2.21
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol?
The IUPAC name of 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol (CID 124752843) is 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol.
What is the SMILES notation for 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol?
The canonical SMILES for 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol is CCN(Cc1nnc(C2CC2)o1)C[C@@H](O)c1cccc(O)c1.
What is the InChIKey of 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol?
The InChIKey is KMQPIPMUZMNRBW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-19(9-14(21)12-4-3-5-13(20)8-12)10-15-17-18-16(22-15)11-6-7-11/h3-5,8,11,14,20-21H,2,6-7,9-10H2,1H3/t14-/m1/s1.
What are the key properties of 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol?
3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol has a molecular weight of 303.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl-ethylamino]-1-hydroxyethyl]phenol is sourced from PubChem (CID 124752843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).