tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate

C13H26N2O2S — CID 107238133

IUPACtert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate
SMILESCSCCCCNC1CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)17-12(16)15-11-9-10(11)14-7-5-6-8-18-4/h10-11,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyNYYBNYOJWBLQPF-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.38
Rot. Bonds7

About tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate

tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate (PubChem CID 107238133) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate
PubChem CID107238133
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Nametert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate
SMILESCSCCCCNC1CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)17-12(16)15-11-9-10(11)14-7-5-6-8-18-4/h10-11,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyNYYBNYOJWBLQPF-UHFFFAOYSA-N
XLogP2.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.38
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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Related Compounds

tert-butyl N-[2-(3,3-dimethylbutylamino)cyclopropyl]carbamate
CID 107237984
tert-butyl N-[2-(3-methylbutylamino)cyclopropyl]carbamate
CID 107237740
tert-butyl N-(4-methylsulfanylbutylamino)carbamate
CID 107237275
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
tert-butyl N-[2-(oxan-4-ylmethylamino)cyclopropyl]carbamate
CID 107238309
tert-butyl N-[2-(heptylamino)cycloheptyl]carbamate
CID 107244101
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[2-[(3-methoxy-2-methylpropyl)amino]cyclopropyl]carbamate
CID 107238325
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[2-[(2,5-dimethylphenyl)methylamino]cyclopropyl]carbamate
CID 107237951
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]cyclopropyl]carbamate
CID 107237595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate (CID 107238133) is tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate is CSCCCCNC1CC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate?
The InChIKey is NYYBNYOJWBLQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(2,3)17-12(16)15-11-9-10(11)14-7-5-6-8-18-4/h10-11,14H,5-9H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate?
tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate has a molecular weight of 274.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate is sourced from PubChem (CID 107238133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).