1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

C12H22N2O3 — CID 115451382

IUPAC1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCCC(NC(=O)NCC1(C(=O)O)CC1)C(C)C
InChIInChI=1S/C12H22N2O3/c1-4-9(8(2)3)14-11(17)13-7-12(5-6-12)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyLYOLOTWHXKGPSC-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.59
Rot. Bonds6

About 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451382) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115451382
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCCC(NC(=O)NCC1(C(=O)O)CC1)C(C)C
InChIInChI=1S/C12H22N2O3/c1-4-9(8(2)3)14-11(17)13-7-12(5-6-12)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyLYOLOTWHXKGPSC-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(butan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451089
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312463
1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451389
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545
1-[(hexan-2-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309355
1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106232056
4-methyl-1-[(2-methylbutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115443043
1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450630
2-[(2-methylpentan-3-ylcarbamoylamino)methyl]butanoic acid
CID 65223057
1-[(3-methylpentanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114873836

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (CID 115451382) is 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is CCC(NC(=O)NCC1(C(=O)O)CC1)C(C)C.
What is the InChIKey of 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LYOLOTWHXKGPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-9(8(2)3)14-11(17)13-7-12(5-6-12)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).