(3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol

C16H19N5O2 — CID 129482521

IUPAC(3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
SMILESCC(C)n1cc([C@@]2(O)CCN(c3nc4ccccc4o3)C2)nn1
InChIInChI=1S/C16H19N5O2/c1-11(2)21-9-14(18-19-21)16(22)7-8-20(10-16)15-17-12-5-3-4-6-13(12)23-15/h3-6,9,11,22H,7-8,10H2,1-2H3/t16-/m1/s1
InChIKeyJEVNCGVQMJPWBW-MRXNPFEDSA-N
MW313.36 g/mol
LogP2.10
Rot. Bonds3

About (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol

(3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol (PubChem CID 129482521) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
PubChem CID129482521
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
SMILESCC(C)n1cc([C@@]2(O)CCN(c3nc4ccccc4o3)C2)nn1
InChIInChI=1S/C16H19N5O2/c1-11(2)21-9-14(18-19-21)16(22)7-8-20(10-16)15-17-12-5-3-4-6-13(12)23-15/h3-6,9,11,22H,7-8,10H2,1-2H3/t16-/m1/s1
InChIKeyJEVNCGVQMJPWBW-MRXNPFEDSA-N
XLogP2.10
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(1,3-benzoxazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 130799617
(3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129484807
1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 128978687
(3S)-1-(3-chloro-4-pyridinyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129483018
(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
CID 129482977
1-[(2-ethylpyrazol-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 128978796
[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 128982533
5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 129482258
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
1-(2-ethyl-4-pyridinyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 138044865
4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 129484088
1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128975140

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol (CID 129482521) is (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol is CC(C)n1cc([C@@]2(O)CCN(c3nc4ccccc4o3)C2)nn1.
What is the InChIKey of (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The InChIKey is JEVNCGVQMJPWBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11(2)21-9-14(18-19-21)16(22)7-8-20(10-16)15-17-12-5-3-4-6-13(12)23-15/h3-6,9,11,22H,7-8,10H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
(3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol has a molecular weight of 313.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzoxazol-2-yl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129482521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).