3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid

C12H21NO3 — CID 82821381

IUPAC3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)N(CC1CC1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-8(2)13(7-9-5-6-9)10(14)12(3,4)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyXJQVCTCMZDKEPA-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.74
Rot. Bonds5

About 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid

3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821381) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821381
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)N(CC1CC1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-8(2)13(7-9-5-6-9)10(14)12(3,4)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyXJQVCTCMZDKEPA-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid (CID 82821381) is 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)N(CC1CC1)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is XJQVCTCMZDKEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)13(7-9-5-6-9)10(14)12(3,4)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).