(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid

C19H23N3O4 — CID 119173598

IUPAC(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C19H23N3O4/c23-17(22-9-3-4-14(12-22)18(24)25)13-7-10-21(11-8-13)19-20-15-5-1-2-6-16(15)26-19/h1-2,5-6,13-14H,3-4,7-12H2,(H,24,25)/t14-/m0/s1
InChIKeyOFFWLEKPRRGXFQ-AWEZNQCLSA-N
MW357.41 g/mol
LogP2.37
Rot. Bonds3

About (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119173598) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119173598
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C19H23N3O4/c23-17(22-9-3-4-14(12-22)18(24)25)13-7-10-21(11-8-13)19-20-15-5-1-2-6-16(15)26-19/h1-2,5-6,13-14H,3-4,7-12H2,(H,24,25)/t14-/m0/s1
InChIKeyOFFWLEKPRRGXFQ-AWEZNQCLSA-N
XLogP2.37
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.37
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
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
CID 154895890
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
[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
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124689347
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 165435396

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid (CID 119173598) is (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)C1.
What is the InChIKey of (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is OFFWLEKPRRGXFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-17(22-9-3-4-14(12-22)18(24)25)13-7-10-21(11-8-13)19-20-15-5-1-2-6-16(15)26-19/h1-2,5-6,13-14H,3-4,7-12H2,(H,24,25)/t14-/m0/s1.
What are the key properties of (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).