methyl 3-amino-2-methoxycyclohexane-1-carboxylate

C9H17NO3 — CID 131114031

IUPACmethyl 3-amino-2-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(N)C1OC
InChIInChI=1S/C9H17NO3/c1-12-8-6(9(11)13-2)4-3-5-7(8)10/h6-8H,3-5,10H2,1-2H3
InChIKeyHPABTQYRQAZHNV-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.30
Rot. Bonds2

About methyl 3-amino-2-methoxycyclohexane-1-carboxylate

methyl 3-amino-2-methoxycyclohexane-1-carboxylate (PubChem CID 131114031) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 3-amino-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-methoxycyclohexane-1-carboxylate
PubChem CID131114031
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 3-amino-2-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(N)C1OC
InChIInChI=1S/C9H17NO3/c1-12-8-6(9(11)13-2)4-3-5-7(8)10/h6-8H,3-5,10H2,1-2H3
InChIKeyHPABTQYRQAZHNV-UHFFFAOYSA-N
XLogP0.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-methyl (1S,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
CID 91754378
methyl (1S)-2-methoxycyclopentane-1-carboxylate
CID 59162842
trans-methyl (1S,2R)-2-(aminomethyl)cyclopentane-1-carboxylate
CID 84716638
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl (2R)-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 15712735
methyl 2-bromocyclopentane-1-carboxylate
CID 165357827
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
(3-methoxycyclohexyl) 2-aminocyclohexane-1-carboxylate
CID 64818037

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 3-amino-2-methoxycyclohexane-1-carboxylate (CID 131114031) is methyl 3-amino-2-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-amino-2-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-amino-2-methoxycyclohexane-1-carboxylate is COC(=O)C1CCCC(N)C1OC.
What is the InChIKey of methyl 3-amino-2-methoxycyclohexane-1-carboxylate?
The InChIKey is HPABTQYRQAZHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-12-8-6(9(11)13-2)4-3-5-7(8)10/h6-8H,3-5,10H2,1-2H3.
What are the key properties of methyl 3-amino-2-methoxycyclohexane-1-carboxylate?
methyl 3-amino-2-methoxycyclohexane-1-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 131114031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).