methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate

C14H27N3O2 — CID 79641971

IUPACmethyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(N2CCC(N(C)C)C2)C1
InChIInChI=1S/C14H27N3O2/c1-16(2)12-6-8-17(10-12)11-5-4-7-14(15,9-11)13(18)19-3/h11-12H,4-10,15H2,1-3H3
InChIKeyPLFCJCDWSZPDRP-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.44
Rot. Bonds3

About methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 79641971) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID79641971
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Namemethyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(N2CCC(N(C)C)C2)C1
InChIInChI=1S/C14H27N3O2/c1-16(2)12-6-8-17(10-12)11-5-4-7-14(15,9-11)13(18)19-3/h11-12H,4-10,15H2,1-3H3
InChIKeyPLFCJCDWSZPDRP-UHFFFAOYSA-N
XLogP0.44
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-3-[3-(dimethylamino)piperidin-1-yl]cyclohexane-1-carboxamide
CID 79641518
methyl 1-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 81474390
methyl 1-amino-3-(2-methylmorpholin-4-yl)cyclohexane-1-carboxylate
CID 79636666
methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate
CID 79633959
methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79627839
1-amino-3-[3-(methoxymethyl)pyrrolidin-1-yl]cyclohexane-1-carboxamide
CID 79641851
methyl 1-amino-3-[(1-ethylpiperidin-4-yl)-methylamino]cyclohexane-1-carboxylate
CID 79627504
3-[3-(dimethylamino)pyrrolidin-1-yl]-1-(propylamino)cyclohexane-1-carboxamide
CID 79628730
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
1-amino-3-(4-methoxypiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79637066
methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate
CID 79636650

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 79641971) is methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(N2CCC(N(C)C)C2)C1.
What is the InChIKey of methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is PLFCJCDWSZPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-16(2)12-6-8-17(10-12)11-5-4-7-14(15,9-11)13(18)19-3/h11-12H,4-10,15H2,1-3H3.
What are the key properties of methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 269.39 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 79641971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).