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

C16H29NO3 — CID 79637497

IUPACmethyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
SMILESCCCCCOC1CCCC(NC2CC2)(C(=O)OC)C1
InChIInChI=1S/C16H29NO3/c1-3-4-5-11-20-14-7-6-10-16(12-14,15(18)19-2)17-13-8-9-13/h13-14,17H,3-12H2,1-2H3
InChIKeyKSOPJQVCKSNMIQ-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.80
Rot. Bonds8

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

methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate (PubChem CID 79637497) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
PubChem CID79637497
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namemethyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
SMILESCCCCCOC1CCCC(NC2CC2)(C(=O)OC)C1
InChIInChI=1S/C16H29NO3/c1-3-4-5-11-20-14-7-6-10-16(12-14,15(18)19-2)17-13-8-9-13/h13-14,17H,3-12H2,1-2H3
InChIKeyKSOPJQVCKSNMIQ-UHFFFAOYSA-N
XLogP2.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.80
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-heptoxycyclopentane-1-carboxylate
CID 79646967
ethyl 1-(cyclopropylamino)-3-pentoxycyclopentane-1-carboxylate
CID 79648395
methyl 3-pentoxy-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79648776
methyl 3-(cyclopentylmethoxy)-1-(cyclopropylamino)cyclohexane-1-carboxylate
CID 79635570
methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
CID 82007452
1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
CID 79638071
methyl 3-butoxy-1-(ethylamino)cyclopentane-1-carboxylate
CID 79648618
3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637343
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
3-heptoxy-1-(methylamino)cyclopentane-1-carboxamide
CID 79648653
methyl 1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 60796416
3-hexoxy-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79649116

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate (CID 79637497) is methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate is CCCCCOC1CCCC(NC2CC2)(C(=O)OC)C1.
What is the InChIKey of methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate?
The InChIKey is KSOPJQVCKSNMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-3-4-5-11-20-14-7-6-10-16(12-14,15(18)19-2)17-13-8-9-13/h13-14,17H,3-12H2,1-2H3.
What are the key properties of methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate?
methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate is sourced from PubChem (CID 79637497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).