benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate

C20H25NO4S — CID 70998065

IUPACbenzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)C1=CSC(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C20H25NO4S/c1-2-24-19(22)17-12-18(26-14-17)16-8-10-21(11-9-16)20(23)25-13-15-6-4-3-5-7-15/h3-7,14,16,18H,2,8-13H2,1H3
InChIKeyJLZSWIFZUMFCKD-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.99
Rot. Bonds5

About benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate

benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate (PubChem CID 70998065) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate
PubChem CID70998065
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namebenzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)C1=CSC(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C20H25NO4S/c1-2-24-19(22)17-12-18(26-14-17)16-8-10-21(11-9-16)20(23)25-13-15-6-4-3-5-7-15/h3-7,14,16,18H,2,8-13H2,1H3
InChIKeyJLZSWIFZUMFCKD-UHFFFAOYSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid
CID 70997956
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 4-(2-amino-1-ethoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate
CID 57325282
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate
CID 143775945
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
2-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]acetic acid
CID 66564244

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate (CID 70998065) is benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate is CCOC(=O)C1=CSC(C2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate?
The InChIKey is JLZSWIFZUMFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-2-24-19(22)17-12-18(26-14-17)16-8-10-21(11-9-16)20(23)25-13-15-6-4-3-5-7-15/h3-7,14,16,18H,2,8-13H2,1H3.
What are the key properties of benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate?
benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70998065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).