ethyl 1-(propylamino)cycloheptane-1-carboxylate

C13H25NO2 — CID 60796518

IUPACethyl 1-(propylamino)cycloheptane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCCCCC1
InChIInChI=1S/C13H25NO2/c1-3-11-14-13(12(15)16-4-2)9-7-5-6-8-10-13/h14H,3-11H2,1-2H3
InChIKeyVDOPZPMIKPUJDT-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.64
Rot. Bonds5

About ethyl 1-(propylamino)cycloheptane-1-carboxylate

ethyl 1-(propylamino)cycloheptane-1-carboxylate (PubChem CID 60796518) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl 1-(propylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(propylamino)cycloheptane-1-carboxylate
PubChem CID60796518
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl 1-(propylamino)cycloheptane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCCCCC1
InChIInChI=1S/C13H25NO2/c1-3-11-14-13(12(15)16-4-2)9-7-5-6-8-10-13/h14H,3-11H2,1-2H3
InChIKeyVDOPZPMIKPUJDT-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(3-ethoxy-3-oxopropyl)amino]cyclohexane-1-carboxylate
CID 13282852
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
ethyl 3-piperidin-1-yl-1-(propylamino)cyclohexane-1-carboxylate
CID 79628675
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
ethyl 1-(2-phenylethylamino)cyclopentane-1-carboxylate
CID 152760490
ethyl 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 64751111
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
ethyl 3-(2-cyclopropylethoxy)-1-(propylamino)cyclohexane-1-carboxylate
CID 106204218

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(propylamino)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(propylamino)cycloheptane-1-carboxylate (CID 60796518) is ethyl 1-(propylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(propylamino)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(propylamino)cycloheptane-1-carboxylate is CCCNC1(C(=O)OCC)CCCCCC1.
What is the InChIKey of ethyl 1-(propylamino)cycloheptane-1-carboxylate?
The InChIKey is VDOPZPMIKPUJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-11-14-13(12(15)16-4-2)9-7-5-6-8-10-13/h14H,3-11H2,1-2H3.
What are the key properties of ethyl 1-(propylamino)cycloheptane-1-carboxylate?
ethyl 1-(propylamino)cycloheptane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(propylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 60796518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).