[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride

C16H21ClN4O2 — CID 122081639

IUPAC[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@@H]1CCCN1)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C16H20N4O2.ClH/c21-15(13-5-3-7-17-13)19-8-10-20(11-9-19)16-18-12-4-1-2-6-14(12)22-16;/h1-2,4,6,13,17H,3,5,7-11H2;1H/t13-;/m0./s1
InChIKeyBOBZNRKJJANBNL-ZOWNYOTGSA-N
MW336.82 g/mol
LogP1.65
Rot. Bonds2

About [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride

[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 122081639) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
PubChem CID122081639
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@@H]1CCCN1)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C16H20N4O2.ClH/c21-15(13-5-3-7-17-13)19-8-10-20(11-9-19)16-18-12-4-1-2-6-14(12)22-16;/h1-2,4,6,13,17H,3,5,7-11H2;1H/t13-;/m0./s1
InChIKeyBOBZNRKJJANBNL-ZOWNYOTGSA-N
XLogP1.65
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[4-(2-chlorophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 18545111
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879831
[4-(2-hydroxyphenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 60715693
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 97427927
[4-(1,3-benzoxazol-2-yl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800579
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride (CID 122081639) is [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride is Cl.O=C([C@@H]1CCCN1)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is BOBZNRKJJANBNL-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H20N4O2.ClH/c21-15(13-5-3-7-17-13)19-8-10-20(11-9-19)16-18-12-4-1-2-6-14(12)22-16;/h1-2,4,6,13,17H,3,5,7-11H2;1H/t13-;/m0./s1.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 122081639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).