methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate

C17H31NO3 — CID 79646967

IUPACmethyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate
SMILESCCCCCCCOC1CCC(NC2CC2)(C(=O)OC)C1
InChIInChI=1S/C17H31NO3/c1-3-4-5-6-7-12-21-15-10-11-17(13-15,16(19)20-2)18-14-8-9-14/h14-15,18H,3-13H2,1-2H3
InChIKeyMTSQHXYZPMVKAB-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.19
Rot. Bonds10

About methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate

methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate (PubChem CID 79646967) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate
PubChem CID79646967
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namemethyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate
SMILESCCCCCCCOC1CCC(NC2CC2)(C(=O)OC)C1
InChIInChI=1S/C17H31NO3/c1-3-4-5-6-7-12-21-15-10-11-17(13-15,16(19)20-2)18-14-8-9-14/h14-15,18H,3-13H2,1-2H3
InChIKeyMTSQHXYZPMVKAB-UHFFFAOYSA-N
XLogP3.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
CID 79637497
ethyl 1-(cyclopropylamino)-3-pentoxycyclopentane-1-carboxylate
CID 79648395
methyl 3-pentoxy-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79648776
methyl 3-butoxy-1-(ethylamino)cyclopentane-1-carboxylate
CID 79648618
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
3-heptoxy-1-(methylamino)cyclopentane-1-carboxamide
CID 79648653
ethyl 1-(ethylamino)-3-hexoxycyclopentane-1-carboxylate
CID 79648423
methyl 1-(ethylamino)-3-[3-(2-methoxyethoxy)propoxy]cyclopentane-1-carboxylate
CID 103404908
methyl 1-(cyclopropylamino)-3-(2-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 79648737
3-hexoxy-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79649116
methyl 1-(cyclopropylamino)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
CID 79648507
methyl 1-(cyclopropylamino)-3-(dipropylamino)cyclopentane-1-carboxylate
CID 79650666

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate (CID 79646967) is methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate is CCCCCCCOC1CCC(NC2CC2)(C(=O)OC)C1.
What is the InChIKey of methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate?
The InChIKey is MTSQHXYZPMVKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-4-5-6-7-12-21-15-10-11-17(13-15,16(19)20-2)18-14-8-9-14/h14-15,18H,3-13H2,1-2H3.
What are the key properties of methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate?
methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate is sourced from PubChem (CID 79646967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).