tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate

C16H31NO3S — CID 106508227

IUPACtert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate
SMILESCSCCCC(CO)(CNC(=O)OC(C)(C)C)CC1CC1
InChIInChI=1S/C16H31NO3S/c1-15(2,3)20-14(19)17-11-16(12-18,8-5-9-21-4)10-13-6-7-13/h13,18H,5-12H2,1-4H3,(H,17,19)
InChIKeyANDXUEORZKGZCF-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.43
Rot. Bonds9

About tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate

tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate (PubChem CID 106508227) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate
PubChem CID106508227
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Nametert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate
SMILESCSCCCC(CO)(CNC(=O)OC(C)(C)C)CC1CC1
InChIInChI=1S/C16H31NO3S/c1-15(2,3)20-14(19)17-11-16(12-18,8-5-9-21-4)10-13-6-7-13/h13,18H,5-12H2,1-4H3,(H,17,19)
InChIKeyANDXUEORZKGZCF-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate (CID 106508227) is tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate is CSCCCC(CO)(CNC(=O)OC(C)(C)C)CC1CC1.
What is the InChIKey of tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate?
The InChIKey is ANDXUEORZKGZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-15(2,3)20-14(19)17-11-16(12-18,8-5-9-21-4)10-13-6-7-13/h13,18H,5-12H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate?
tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate has a molecular weight of 317.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate is sourced from PubChem (CID 106508227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).