ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate

C16H20N2O3 — CID 81338545

IUPACethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2nc3ccccc3o2)C1
InChIInChI=1S/C16H20N2O3/c1-2-20-16(19)12-6-5-9-18(10-12)11-15-17-13-7-3-4-8-14(13)21-15/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyZDPSJRPQKPYCAQ-LBPRGKRZSA-N
MW288.35 g/mol
LogP2.60
Rot. Bonds4

About ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate

ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 81338545) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
PubChem CID81338545
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2nc3ccccc3o2)C1
InChIInChI=1S/C16H20N2O3/c1-2-20-16(19)12-6-5-9-18(10-12)11-15-17-13-7-3-4-8-14(13)21-15/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyZDPSJRPQKPYCAQ-LBPRGKRZSA-N
XLogP2.60
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
1-(1,3-benzoxazol-2-ylmethyl)piperidine-4-carboxamide
CID 9443132
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
ethyl 1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylate
CID 42926003
ethyl (3S)-1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylate
CID 36795920
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 60718797
ethyl (3S)-1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxylate
CID 81338403
ethyl (3R)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81338191
ethyl (3S)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 42594524
ethyl (3S)-1-[[3-(benzamidomethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxylate
CID 36545910

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate (CID 81338545) is ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2nc3ccccc3o2)C1.
What is the InChIKey of ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is ZDPSJRPQKPYCAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-20-16(19)12-6-5-9-18(10-12)11-15-17-13-7-3-4-8-14(13)21-15/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate?
ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 81338545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).