7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C17H24N4O2 — CID 118626171

IUPAC7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(CC[C@@H]4CCCN4)CC3)c2o1
InChIInChI=1S/C17H24N4O2/c22-17-19-14-4-1-5-15(16(14)23-17)21-11-9-20(10-12-21)8-6-13-3-2-7-18-13/h1,4-5,13,18H,2-3,6-12H2,(H,19,22)/t13-/m0/s1
InChIKeyAHLCSQLDVXYGRZ-ZDUSSCGKSA-N
MW316.40 g/mol
LogP1.39
Rot. Bonds4

About 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 118626171) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID118626171
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(CC[C@@H]4CCCN4)CC3)c2o1
InChIInChI=1S/C17H24N4O2/c22-17-19-14-4-1-5-15(16(14)23-17)21-11-9-20(10-12-21)8-6-13-3-2-7-18-13/h1,4-5,13,18H,2-3,6-12H2,(H,19,22)/t13-/m0/s1
InChIKeyAHLCSQLDVXYGRZ-ZDUSSCGKSA-N
XLogP1.39
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 118626171) is 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cccc(N3CCN(CC[C@@H]4CCCN4)CC3)c2o1.
What is the InChIKey of 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is AHLCSQLDVXYGRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-17-19-14-4-1-5-15(16(14)23-17)21-11-9-20(10-12-21)8-6-13-3-2-7-18-13/h1,4-5,13,18H,2-3,6-12H2,(H,19,22)/t13-/m0/s1.
What are the key properties of 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 118626171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).