ethyl 1-amino-3-butoxycyclopentane-1-carboxylate

C12H23NO3 — CID 79648394

IUPACethyl 1-amino-3-butoxycyclopentane-1-carboxylate
SMILESCCCCOC1CCC(N)(C(=O)OCC)C1
InChIInChI=1S/C12H23NO3/c1-3-5-8-16-10-6-7-12(13,9-10)11(14)15-4-2/h10H,3-9,13H2,1-2H3
InChIKeyWPWTXRZWBNVJGS-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.62
Rot. Bonds6

About ethyl 1-amino-3-butoxycyclopentane-1-carboxylate

ethyl 1-amino-3-butoxycyclopentane-1-carboxylate (PubChem CID 79648394) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 1-amino-3-butoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-3-butoxycyclopentane-1-carboxylate
PubChem CID79648394
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 1-amino-3-butoxycyclopentane-1-carboxylate
SMILESCCCCOC1CCC(N)(C(=O)OCC)C1
InChIInChI=1S/C12H23NO3/c1-3-5-8-16-10-6-7-12(13,9-10)11(14)15-4-2/h10H,3-9,13H2,1-2H3
InChIKeyWPWTXRZWBNVJGS-UHFFFAOYSA-N
XLogP1.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.62
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

ethyl 1-amino-3-(2-methoxyethoxy)cyclopentane-1-carboxylate
CID 79649290
ethyl 1-amino-3-(2-methylpropoxy)cyclopentane-1-carboxylate
CID 79649440
1-amino-3-pentoxycyclohexane-1-carboxylic acid
CID 79638175
methyl 1-amino-3-(2-propoxyethoxy)cyclopentane-1-carboxylate
CID 79649404
ethyl 1-(ethylamino)-3-hexoxycyclopentane-1-carboxylate
CID 79648423
ethyl 1-(cyclopropylamino)-3-pentoxycyclopentane-1-carboxylate
CID 79648395
butyl 1-amino-3-methoxycyclohexane-1-carboxylate
CID 151543053
ethyl 1-amino-3-(4-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79649236
(3-butoxy-1-methylcyclopentyl) prop-2-enoate
CID 58844093
ethyl 1-amino-3-cyanocyclopentane-1-carboxylate
CID 163217382
ethyl 1-amino-3-[4-(2-hydroxyethyl)phenoxy]cyclopentane-1-carboxylate
CID 107709953
ethyl 1-amino-3-(3,5-difluorophenoxy)cyclopentane-1-carboxylate
CID 79649248

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-3-butoxycyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-amino-3-butoxycyclopentane-1-carboxylate (CID 79648394) is ethyl 1-amino-3-butoxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-3-butoxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-3-butoxycyclopentane-1-carboxylate is CCCCOC1CCC(N)(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-amino-3-butoxycyclopentane-1-carboxylate?
The InChIKey is WPWTXRZWBNVJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-8-16-10-6-7-12(13,9-10)11(14)15-4-2/h10H,3-9,13H2,1-2H3.
What are the key properties of ethyl 1-amino-3-butoxycyclopentane-1-carboxylate?
ethyl 1-amino-3-butoxycyclopentane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-3-butoxycyclopentane-1-carboxylate is sourced from PubChem (CID 79648394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).