methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate

C10H17NO2 — CID 147498231

IUPACmethyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](N(C)C)CCC1
InChIInChI=1S/C10H17NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyFGXBKFLWDQMONX-VIFPVBQESA-N
MW183.25 g/mol
LogP1.20
Rot. Bonds2

About methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate

methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate (PubChem CID 147498231) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate
PubChem CID147498231
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](N(C)C)CCC1
InChIInChI=1S/C10H17NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyFGXBKFLWDQMONX-VIFPVBQESA-N
XLogP1.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate?
The IUPAC name of methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate (CID 147498231) is methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](N(C)C)CCC1.
What is the InChIKey of methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate?
The InChIKey is FGXBKFLWDQMONX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h7,9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate?
methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(dimethylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 147498231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).