1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid

C12H20N2O4 — CID 115451281

IUPAC1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)NCC1(C(=O)O)CC1)C1CCOCC1
InChIInChI=1S/C12H20N2O4/c1-14(9-2-6-18-7-3-9)11(17)13-8-12(4-5-12)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeySCPAMGQAGOWTMC-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.67
Rot. Bonds4

About 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451281) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451281
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)NCC1(C(=O)O)CC1)C1CCOCC1
InChIInChI=1S/C12H20N2O4/c1-14(9-2-6-18-7-3-9)11(17)13-8-12(4-5-12)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeySCPAMGQAGOWTMC-UHFFFAOYSA-N
XLogP0.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 115451281) is 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid is CN(C(=O)NCC1(C(=O)O)CC1)C1CCOCC1.
What is the InChIKey of 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is SCPAMGQAGOWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-14(9-2-6-18-7-3-9)11(17)13-8-12(4-5-12)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).