benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate

C16H22N2O3S — CID 18969275

IUPACbenzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
SMILESNSC(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3S/c17-22-15(19)7-6-13-8-10-18(11-9-13)16(20)21-12-14-4-2-1-3-5-14/h1-5,13H,6-12,17H2
InChIKeyANPDEYMPEKMGGV-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.95
Rot. Bonds5

About benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate

benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate (PubChem CID 18969275) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
PubChem CID18969275
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namebenzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
SMILESNSC(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3S/c17-22-15(19)7-6-13-8-10-18(11-9-13)16(20)21-12-14-4-2-1-3-5-14/h1-5,13H,6-12,17H2
InChIKeyANPDEYMPEKMGGV-UHFFFAOYSA-N
XLogP2.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
CID 167631664
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
CID 167619459
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate (CID 18969275) is benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate is NSC(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate?
The InChIKey is ANPDEYMPEKMGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c17-22-15(19)7-6-13-8-10-18(11-9-13)16(20)21-12-14-4-2-1-3-5-14/h1-5,13H,6-12,17H2.
What are the key properties of benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate?
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 18969275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).