tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate

C14H28N2O3S — CID 106309457

IUPACtert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NCCSCCCO)C1
InChIInChI=1S/C14H28N2O3S/c1-14(2,3)19-13(18)16-12-9-11(10-12)15-5-8-20-7-4-6-17/h11-12,15,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyVCGUVCZZGCTBKA-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.75
Rot. Bonds8

About tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate

tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate (PubChem CID 106309457) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate
PubChem CID106309457
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NCCSCCCO)C1
InChIInChI=1S/C14H28N2O3S/c1-14(2,3)19-13(18)16-12-9-11(10-12)15-5-8-20-7-4-6-17/h11-12,15,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyVCGUVCZZGCTBKA-UHFFFAOYSA-N
XLogP1.75
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate (CID 106309457) is tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(NCCSCCCO)C1.
What is the InChIKey of tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate?
The InChIKey is VCGUVCZZGCTBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-14(2,3)19-13(18)16-12-9-11(10-12)15-5-8-20-7-4-6-17/h11-12,15,17H,4-10H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate?
tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate has a molecular weight of 304.46 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate is sourced from PubChem (CID 106309457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).