(3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol

C17H24N4O2 — CID 129482810

IUPAC(3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
SMILESCC(C)n1cc([C@]2(O)CCN(CCOc3ccccc3)C2)nn1
InChIInChI=1S/C17H24N4O2/c1-14(2)21-12-16(18-19-21)17(22)8-9-20(13-17)10-11-23-15-6-4-3-5-7-15/h3-7,12,14,22H,8-11,13H2,1-2H3/t17-/m0/s1
InChIKeyDSHVSBRUOLBSNH-KRWDZBQOSA-N
MW316.40 g/mol
LogP1.83
Rot. Bonds6

About (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol

(3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol (PubChem CID 129482810) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
PubChem CID129482810
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
SMILESCC(C)n1cc([C@]2(O)CCN(CCOc3ccccc3)C2)nn1
InChIInChI=1S/C17H24N4O2/c1-14(2)21-12-16(18-19-21)17(22)8-9-20(13-17)10-11-23-15-6-4-3-5-7-15/h3-7,12,14,22H,8-11,13H2,1-2H3/t17-/m0/s1
InChIKeyDSHVSBRUOLBSNH-KRWDZBQOSA-N
XLogP1.83
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol (CID 129482810) is (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol is CC(C)n1cc([C@]2(O)CCN(CCOc3ccccc3)C2)nn1.
What is the InChIKey of (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The InChIKey is DSHVSBRUOLBSNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-14(2)21-12-16(18-19-21)17(22)8-9-20(13-17)10-11-23-15-6-4-3-5-7-15/h3-7,12,14,22H,8-11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
(3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol has a molecular weight of 316.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129482810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).