trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate

C9H17NO2 — CID 93311019

IUPACtrans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(N)CCC[C@@H](C)C1
InChIInChI=1S/C9H17NO2/c1-7-4-3-5-9(10,6-7)8(11)12-2/h7H,3-6,10H2,1-2H3/t7-,9+/m1/s1
InChIKeyZRCUDRZJTCTINL-APPZFPTMSA-N
MW171.24 g/mol
LogP1.07
Rot. Bonds1

About trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate

trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate (PubChem CID 93311019) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
PubChem CID93311019
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametrans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(N)CCC[C@@H](C)C1
InChIInChI=1S/C9H17NO2/c1-7-4-3-5-9(10,6-7)8(11)12-2/h7H,3-6,10H2,1-2H3/t7-,9+/m1/s1
InChIKeyZRCUDRZJTCTINL-APPZFPTMSA-N
XLogP1.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
methyl (1R)-1-amino-3-methylcycloheptane-1-carboxylate
CID 176940576
cis-(1S,3S)-1-amino-3-methylcyclohexane-1-carboxamide
CID 93311266
1-amino-N-hydroxy-3-methylcyclohexane-1-carboxamide
CID 64555298
1-amino-N-ethyl-3-methylcyclohexane-1-carboxamide
CID 64549188
1-amino-N-(cyclobutylmethyl)-3-methylcyclohexane-1-carboxamide
CID 64550637
1-amino-N-(2-methoxy-2-methylpropyl)-3-methylcyclohexane-1-carboxamide
CID 115739676
oxan-4-ylmethyl 1-amino-3-methylcyclohexane-1-carboxylate
CID 62383279
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-3-methylcyclohexane-1-carboxylate
CID 63542015
1-amino-N-cyclopentyl-3-methylcyclohexane-1-carboxamide
CID 64548983
4-methylpentyl 1-amino-3-methylcyclohexane-1-carboxylate
CID 61294487
methyl 1-amino-3-fluorocyclopentane-1-carboxylate
CID 115012639

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate (CID 93311019) is trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate is COC(=O)[C@]1(N)CCC[C@@H](C)C1.
What is the InChIKey of trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate?
The InChIKey is ZRCUDRZJTCTINL-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-4-3-5-9(10,6-7)8(11)12-2/h7H,3-6,10H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate?
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 93311019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).