benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate

C16H24N2O2S — CID 143775945

IUPACbenzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate
SMILESCCN(SC)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2S/c1-3-18(21-2)15-9-11-17(12-10-15)16(19)20-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3
InChIKeyWEAFGVRAVGRUSO-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.39
Rot. Bonds5

About benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate

benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate (PubChem CID 143775945) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate
PubChem CID143775945
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Namebenzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate
SMILESCCN(SC)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2S/c1-3-18(21-2)15-9-11-17(12-10-15)16(19)20-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3
InChIKeyWEAFGVRAVGRUSO-UHFFFAOYSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]acetic acid
CID 66564244
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate (CID 143775945) is benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate is CCN(SC)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate?
The InChIKey is WEAFGVRAVGRUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-18(21-2)15-9-11-17(12-10-15)16(19)20-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3.
What are the key properties of benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate?
benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 143775945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).