methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate

C16H30N2O3 — CID 102628522

IUPACmethyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C1CCC(N)C(C)C1(C)C
InChIInChI=1S/C16H30N2O3/c1-6-9-18(10-14(19)21-5)15(20)12-7-8-13(17)11(2)16(12,3)4/h11-13H,6-10,17H2,1-5H3
InChIKeyLZCJMSFDQPWQTB-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate

methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate (PubChem CID 102628522) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate
PubChem CID102628522
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namemethyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C1CCC(N)C(C)C1(C)C
InChIInChI=1S/C16H30N2O3/c1-6-9-18(10-14(19)21-5)15(20)12-7-8-13(17)11(2)16(12,3)4/h11-13H,6-10,17H2,1-5H3
InChIKeyLZCJMSFDQPWQTB-UHFFFAOYSA-N
XLogP1.80
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-ethyl-N,2,2,3-tetramethylcyclohexane-1-carboxamide
CID 102628336
4-amino-2,2,3-trimethyl-N-propan-2-yl-N-propylcyclohexane-1-carboxamide
CID 102628342
4-amino-N-methoxy-N,2,2,3-tetramethylcyclohexane-1-carboxamide
CID 102628653
cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091969
methyl 2-[(3-aminocyclohexanecarbonyl)-propylamino]acetate
CID 55147309
4-amino-N-methoxy-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628940
2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid
CID 102629017
methyl 2-[propyl-[(2S)-pyrrolidine-2-carbonyl]amino]acetate
CID 61165277
methyl 2-[bicyclo[3.1.0]hexane-6-carbonyl(propyl)amino]acetate
CID 79776867
cis-(1S,2R)-2-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93378256
4-amino-2,2,3-trimethyl-N-pentylcyclohexane-1-carboxamide
CID 102628205
4-amino-N-[2-(dimethylamino)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628173

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate?
The IUPAC name of methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate (CID 102628522) is methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate.
What is the SMILES notation for methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate?
The canonical SMILES for methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate is CCCN(CC(=O)OC)C(=O)C1CCC(N)C(C)C1(C)C.
What is the InChIKey of methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate?
The InChIKey is LZCJMSFDQPWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-6-9-18(10-14(19)21-5)15(20)12-7-8-13(17)11(2)16(12,3)4/h11-13H,6-10,17H2,1-5H3.
What are the key properties of methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate?
methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate has a molecular weight of 298.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate is sourced from PubChem (CID 102628522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).