ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate

C14H27NO2 — CID 65084789

IUPACethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(C)CC1
InChIInChI=1S/C14H27NO2/c1-5-17-13(16)14(15-11(2)3)9-6-7-12(4)8-10-14/h11-12,15H,5-10H2,1-4H3
InChIKeyWMGXTGWKIRGWTH-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.89
Rot. Bonds4

About ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate

ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate (PubChem CID 65084789) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
PubChem CID65084789
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(C)CC1
InChIInChI=1S/C14H27NO2/c1-5-17-13(16)14(15-11(2)3)9-6-7-12(4)8-10-14/h11-12,15H,5-10H2,1-4H3
InChIKeyWMGXTGWKIRGWTH-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65094919
ethyl 1-(butan-2-ylamino)-4-propylcycloheptane-1-carboxylate
CID 65089169
ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79628499
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
ethyl 3-methyl-1-(2-methylpropylamino)cyclopentane-1-carboxylate
CID 64516421
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79633506
ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79646485

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate (CID 65084789) is ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCCC(C)CC1.
What is the InChIKey of ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate?
The InChIKey is WMGXTGWKIRGWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-17-13(16)14(15-11(2)3)9-6-7-12(4)8-10-14/h11-12,15H,5-10H2,1-4H3.
What are the key properties of ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate?
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 65084789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).