trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid

C11H19NO3S — CID 40630557

IUPACtrans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)SCCNC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO3S/c1-11(2,3)16-5-4-12-9(13)7-6-8(7)10(14)15/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyNDKBLRFRBGWKTG-HTQZYQBOSA-N
MW245.34 g/mol
LogP1.36
Rot. Bonds5

About trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 40630557) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID40630557
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nametrans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)SCCNC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO3S/c1-11(2,3)16-5-4-12-9(13)7-6-8(7)10(14)15/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyNDKBLRFRBGWKTG-HTQZYQBOSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 40630557) is trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid is CC(C)(C)SCCNC(=O)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is NDKBLRFRBGWKTG-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2,3)16-5-4-12-9(13)7-6-8(7)10(14)15/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2-tert-butylsulfanylethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 40630557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).