2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H21NO4 — CID 64835996

IUPAC2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCC1CCCO1
InChIInChI=1S/C13H21NO4/c1-13(2)9(10(13)12(16)17)11(15)14-6-5-8-4-3-7-18-8/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXLJSLCDTTIGZHI-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.03
Rot. Bonds5

About 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 64835996) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID64835996
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCC1CCCO1
InChIInChI=1S/C13H21NO4/c1-13(2)9(10(13)12(16)17)11(15)14-6-5-8-4-3-7-18-8/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXLJSLCDTTIGZHI-UHFFFAOYSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(oxan-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835049
4-[2-(oxolan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63782308
2,2-dimethyl-3-[2-(4-methylcyclohexyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64836970
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 62230104
2-amino-3-methyl-N-[2-(oxolan-2-yl)ethyl]cyclohexane-1-carboxamide
CID 55117010
3-amino-N-[2-(oxolan-2-yl)ethyl]cyclopentane-1-carboxamide
CID 66008154
(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
CID 67894474
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
1-(aminomethyl)-N-[2-(oxolan-2-yl)ethyl]cyclopropane-1-carboxamide
CID 80588355
3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide
CID 130700315
N-[2-(oxolan-2-yl)ethyl]but-2-enamide
CID 112727080

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 64835996) is 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCCC1CCCO1.
What is the InChIKey of 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XLJSLCDTTIGZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2)9(10(13)12(16)17)11(15)14-6-5-8-4-3-7-18-8/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).