1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea

C12H21N5O2 — CID 25338705

IUPAC1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCc1noc([C@@H]2C[C@H](NC(=O)NC(C)C)CN2C)n1
InChIInChI=1S/C12H21N5O2/c1-7(2)13-12(18)15-9-5-10(17(4)6-9)11-14-8(3)16-19-11/h7,9-10H,5-6H2,1-4H3,(H2,13,15,18)/t9-,10-/m0/s1
InChIKeySTCORCMVOPQXGZ-UWVGGRQHSA-N
MW267.33 g/mol
LogP0.83
Rot. Bonds3

About 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea

1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 25338705) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID25338705
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCc1noc([C@@H]2C[C@H](NC(=O)NC(C)C)CN2C)n1
InChIInChI=1S/C12H21N5O2/c1-7(2)13-12(18)15-9-5-10(17(4)6-9)11-14-8(3)16-19-11/h7,9-10H,5-6H2,1-4H3,(H2,13,15,18)/t9-,10-/m0/s1
InChIKeySTCORCMVOPQXGZ-UWVGGRQHSA-N
XLogP0.83
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea (CID 25338705) is 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea is Cc1noc([C@@H]2C[C@H](NC(=O)NC(C)C)CN2C)n1.
What is the InChIKey of 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is STCORCMVOPQXGZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-7(2)13-12(18)15-9-5-10(17(4)6-9)11-14-8(3)16-19-11/h7,9-10H,5-6H2,1-4H3,(H2,13,15,18)/t9-,10-/m0/s1.
What are the key properties of 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea?
1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 267.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 25338705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).