trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid

C9H17NO2 — CID 67314910

IUPACtrans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCCC[C@H]1N
InChIInChI=1S/C9H17NO2/c1-9(8(11)12)6-4-2-3-5-7(9)10/h7H,2-6,10H2,1H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyJJMQVPYDRJRKPA-APPZFPTMSA-N
MW171.24 g/mol
LogP1.37
Rot. Bonds1

About trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid

trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid (PubChem CID 67314910) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid
PubChem CID67314910
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametrans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCCC[C@H]1N
InChIInChI=1S/C9H17NO2/c1-9(8(11)12)6-4-2-3-5-7(9)10/h7H,2-6,10H2,1H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyJJMQVPYDRJRKPA-APPZFPTMSA-N
XLogP1.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314913
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208
(1R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 129318014
trans-(1S,2R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 55284582
(2-amino-1-methylcyclopentyl)-cyclohexylmethanone
CID 116607149
2-carbamoyl-1-methylcyclohexane-1-carboxylic acid
CID 151708609
cyclohexylmethyl 2-amino-1-methylcyclohexane-1-carboxylate
CID 83216614
methane;1-methylcyclohexane-1,2-dicarboxylic acid
CID 173225702
1-methylcyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 159985709
1-[(2-amino-1-methylcyclopentanecarbonyl)amino]cyclopropane-1-carboxylic acid
CID 82767722
1-[(2-amino-1-methylcyclopentanecarbonyl)amino]cyclobutane-1-carboxylic acid
CID 82767462
2-amino-N-cyclohexyl-N-ethyl-1-methylcyclopentane-1-carboxamide
CID 82765419

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid (CID 67314910) is trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid is C[C@]1(C(=O)O)CCCCC[C@H]1N.
What is the InChIKey of trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid?
The InChIKey is JJMQVPYDRJRKPA-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(8(11)12)6-4-2-3-5-7(9)10/h7H,2-6,10H2,1H3,(H,11,12)/t7-,9+/m1/s1.
What are the key properties of trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid?
trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid has a molecular weight of 171.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 67314910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).