1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride

C18H25Cl2N3O3 — CID 154895890

IUPAC1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C18H23N3O3.2ClH/c22-17(23)13-4-3-9-21(12-13)14-7-10-20(11-8-14)18-19-15-5-1-2-6-16(15)24-18;;/h1-2,5-6,13-14H,3-4,7-12H2,(H,22,23);2*1H
InChIKeyVUGGIYUHAAOPEI-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.44
Rot. Bonds3

About 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride

1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 154895890) has the molecular formula C18H25Cl2N3O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
PubChem CID154895890
Molecular FormulaC18H25Cl2N3O3
Molecular Weight402.32 g/mol
Exact Mass401.13
IUPAC Name1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C18H23N3O3.2ClH/c22-17(23)13-4-3-9-21(12-13)14-7-10-20(11-8-14)18-19-15-5-1-2-6-16(15)24-18;;/h1-2,5-6,13-14H,3-4,7-12H2,(H,22,23);2*1H
InChIKeyVUGGIYUHAAOPEI-UHFFFAOYSA-N
XLogP3.44
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457994
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457999
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 70769541
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 56873239
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclobutylpiperidine-3-carboxamide
CID 26324983
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 45181110
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-3-carboxamide
CID 97115774
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide
CID 42466053

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride (CID 154895890) is 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)C1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1.
What is the InChIKey of 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride?
The InChIKey is VUGGIYUHAAOPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.2ClH/c22-17(23)13-4-3-9-21(12-13)14-7-10-20(11-8-14)18-19-15-5-1-2-6-16(15)24-18;;/h1-2,5-6,13-14H,3-4,7-12H2,(H,22,23);2*1H.
What are the key properties of 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride?
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 402.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 154895890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).