ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate

C10H17NO2 — CID 102322918

IUPACethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](C)[C@H](N)C1
InChIInChI=1S/C10H17NO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h5,7,9H,3-4,6,11H2,1-2H3/t7-,9-/m1/s1
InChIKeyBRYDHJNYEFGCFJ-VXNVDRBHSA-N
MW183.25 g/mol
LogP1.23
Rot. Bonds2

About ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate

ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate (PubChem CID 102322918) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate
PubChem CID102322918
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](C)[C@H](N)C1
InChIInChI=1S/C10H17NO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h5,7,9H,3-4,6,11H2,1-2H3/t7-,9-/m1/s1
InChIKeyBRYDHJNYEFGCFJ-VXNVDRBHSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate (CID 102322918) is ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate is CCOC(=O)C1=CC[C@@H](C)[C@H](N)C1.
What is the InChIKey of ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate?
The InChIKey is BRYDHJNYEFGCFJ-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h5,7,9H,3-4,6,11H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate?
ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 102322918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).