tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate

C17H32N2O3S — CID 60545414

IUPACtert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate
SMILESCSC(C)C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C17H32N2O3S/c1-13(23-5)14(20)18-12-17(10-8-6-7-9-11-17)19-15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H,18,20)(H,19,21)
InChIKeyFVYATHAIYDLIOZ-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate

tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate (PubChem CID 60545414) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate
PubChem CID60545414
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC Nametert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate
SMILESCSC(C)C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C17H32N2O3S/c1-13(23-5)14(20)18-12-17(10-8-6-7-9-11-17)19-15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H,18,20)(H,19,21)
InChIKeyFVYATHAIYDLIOZ-UHFFFAOYSA-N
XLogP3.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[1-(3-aminobutyl)cyclohexyl]carbamate
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tert-butyl N-[1-[(3-methylsulfanylpropylamino)methyl]cyclobutyl]carbamate
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tert-butyl N-[1-[(pentan-2-ylamino)methyl]cyclobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate (CID 60545414) is tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate is CSC(C)C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate?
The InChIKey is FVYATHAIYDLIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-13(23-5)14(20)18-12-17(10-8-6-7-9-11-17)19-15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate has a molecular weight of 344.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate is sourced from PubChem (CID 60545414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).