butyl 1-amino-3-methoxycyclohexane-1-carboxylate

C12H23NO3 — CID 151543053

IUPACbutyl 1-amino-3-methoxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1(N)CCCC(OC)C1
InChIInChI=1S/C12H23NO3/c1-3-4-8-16-11(14)12(13)7-5-6-10(9-12)15-2/h10H,3-9,13H2,1-2H3
InChIKeyPYWNKGIHTMZACD-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.62
Rot. Bonds5

About butyl 1-amino-3-methoxycyclohexane-1-carboxylate

butyl 1-amino-3-methoxycyclohexane-1-carboxylate (PubChem CID 151543053) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is butyl 1-amino-3-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-amino-3-methoxycyclohexane-1-carboxylate
PubChem CID151543053
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namebutyl 1-amino-3-methoxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1(N)CCCC(OC)C1
InChIInChI=1S/C12H23NO3/c1-3-4-8-16-11(14)12(13)7-5-6-10(9-12)15-2/h10H,3-9,13H2,1-2H3
InChIKeyPYWNKGIHTMZACD-UHFFFAOYSA-N
XLogP1.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of butyl 1-amino-3-methoxycyclohexane-1-carboxylate?
The IUPAC name of butyl 1-amino-3-methoxycyclohexane-1-carboxylate (CID 151543053) is butyl 1-amino-3-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for butyl 1-amino-3-methoxycyclohexane-1-carboxylate?
The canonical SMILES for butyl 1-amino-3-methoxycyclohexane-1-carboxylate is CCCCOC(=O)C1(N)CCCC(OC)C1.
What is the InChIKey of butyl 1-amino-3-methoxycyclohexane-1-carboxylate?
The InChIKey is PYWNKGIHTMZACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-4-8-16-11(14)12(13)7-5-6-10(9-12)15-2/h10H,3-9,13H2,1-2H3.
What are the key properties of butyl 1-amino-3-methoxycyclohexane-1-carboxylate?
butyl 1-amino-3-methoxycyclohexane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-amino-3-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 151543053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).