methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate

C12H23NO2 — CID 78976556

IUPACmethyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate
SMILESCOC(=O)C(C)N(CCC(C)C)C1CC1
InChIInChI=1S/C12H23NO2/c1-9(2)7-8-13(11-5-6-11)10(3)12(14)15-4/h9-11H,5-8H2,1-4H3
InChIKeyBJLBCKKHLXMTAG-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.06
Rot. Bonds6

About methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate

methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate (PubChem CID 78976556) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate
PubChem CID78976556
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate
SMILESCOC(=O)C(C)N(CCC(C)C)C1CC1
InChIInChI=1S/C12H23NO2/c1-9(2)7-8-13(11-5-6-11)10(3)12(14)15-4/h9-11H,5-8H2,1-4H3
InChIKeyBJLBCKKHLXMTAG-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[2-bromoprop-2-enyl(cyclopropyl)amino]propanoate
CID 95629535
methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(methylamino)butanoate
CID 78923975
methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate
CID 78923978
2-[cyclopropyl(3-methylbutyl)amino]-1-(3,4-dimethylphenyl)propan-1-one
CID 78944907
N-(3-aminophenyl)-2-[cyclopropyl(3-methylbutyl)amino]propanamide
CID 78973756
methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(ethylamino)-2-methylpentanoate
CID 78998497
4-amino-3-[cyclopropyl(3-methylbutyl)amino]-N,N-dimethylbutanamide
CID 79036633
ethyl 2-[cyclopentyl(3-methylbutyl)amino]pentanoate
CID 83049195
tert-butyl N-[3-amino-2-[cyclopropyl(3-methylbutyl)amino]propyl]carbamate
CID 102729861
1-N-tert-butyl-2-N-cyclopropyl-2-N-(3-methylbutyl)propane-1,2-diamine
CID 78989879
methyl (2R)-2-[cyclopropyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]propanoate
CID 95303027
methyl 2-[ethyl(pyrrolidin-3-yl)amino]propanoate
CID 63299827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate?
The IUPAC name of methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate (CID 78976556) is methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate.
What is the SMILES notation for methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate?
The canonical SMILES for methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate is COC(=O)C(C)N(CCC(C)C)C1CC1.
What is the InChIKey of methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate?
The InChIKey is BJLBCKKHLXMTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)7-8-13(11-5-6-11)10(3)12(14)15-4/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate?
methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate has a molecular weight of 213.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopropyl(3-methylbutyl)amino]propanoate is sourced from PubChem (CID 78976556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).