methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate

C12H14ClNO4 — CID 78919544

IUPACmethyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)o2)C1
InChIInChI=1S/C12H14ClNO4/c1-17-12(16)8-3-2-6-14(7-8)11(15)9-4-5-10(13)18-9/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1
InChIKeyWZYBEANEZVFHNU-QMMMGPOBSA-N
MW271.70 g/mol
LogP1.96
Rot. Bonds2

About methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate

methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate (PubChem CID 78919544) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate
PubChem CID78919544
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namemethyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)o2)C1
InChIInChI=1S/C12H14ClNO4/c1-17-12(16)8-3-2-6-14(7-8)11(15)9-4-5-10(13)18-9/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1
InChIKeyWZYBEANEZVFHNU-QMMMGPOBSA-N
XLogP1.96
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chlorofuran-2-yl)-(3-chloropiperidin-1-yl)methanone
CID 106689868
(5-chlorofuran-2-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492575
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
CID 74237771
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl (3S)-1-(5-chloropyridine-2-carbonyl)piperidine-3-carboxylate
CID 78994553
(5-chlorofuran-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 103725307
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
methyl (3S)-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylate
CID 78919789

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate (CID 78919544) is methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)o2)C1.
What is the InChIKey of methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is WZYBEANEZVFHNU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-17-12(16)8-3-2-6-14(7-8)11(15)9-4-5-10(13)18-9/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate?
methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 271.70 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).