methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate

C15H18N2O5S — CID 90624414

IUPACmethyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C15H18N2O5S/c1-21-15(18)11-6-8-17(9-7-11)23(19,20)10-13-12-4-2-3-5-14(12)22-16-13/h2-5,11H,6-10H2,1H3
InChIKeyWHLLVHDPNFZPOS-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.54
Rot. Bonds4

About methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate

methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate (PubChem CID 90624414) has the molecular formula C15H18N2O5S and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
PubChem CID90624414
Molecular FormulaC15H18N2O5S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Namemethyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C15H18N2O5S/c1-21-15(18)11-6-8-17(9-7-11)23(19,20)10-13-12-4-2-3-5-14(12)22-16-13/h2-5,11H,6-10H2,1H3
InChIKeyWHLLVHDPNFZPOS-UHFFFAOYSA-N
XLogP1.54
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887251
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 97306613
3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90629996

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate (CID 90624414) is methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate?
The InChIKey is WHLLVHDPNFZPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-21-15(18)11-6-8-17(9-7-11)23(19,20)10-13-12-4-2-3-5-14(12)22-16-13/h2-5,11H,6-10H2,1H3.
What are the key properties of methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate?
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 90624414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).