trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid

C16H23NO2 — CID 138969232

IUPACtrans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid
SMILESCc1cccc(C[C@@]2(C(=O)O)CCCCC[C@H]2N)c1
InChIInChI=1S/C16H23NO2/c1-12-6-5-7-13(10-12)11-16(15(18)19)9-4-2-3-8-14(16)17/h5-7,10,14H,2-4,8-9,11,17H2,1H3,(H,18,19)/t14-,16+/m1/s1
InChIKeyQOYJKQNWUGFEFI-ZBFHGGJFSA-N
MW261.36 g/mol
LogP2.90
Rot. Bonds3

About trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid

trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 138969232) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid
PubChem CID138969232
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Nametrans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid
SMILESCc1cccc(C[C@@]2(C(=O)O)CCCCC[C@H]2N)c1
InChIInChI=1S/C16H23NO2/c1-12-6-5-7-13(10-12)11-16(15(18)19)9-4-2-3-8-14(16)17/h5-7,10,14H,2-4,8-9,11,17H2,1H3,(H,18,19)/t14-,16+/m1/s1
InChIKeyQOYJKQNWUGFEFI-ZBFHGGJFSA-N
XLogP2.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62738506
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
2-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 60797418
1-[(3-methylphenyl)methyl]-2-phenylcyclohexan-1-ol
CID 60797806
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63141083
1-[(3-methylphenyl)methyl]cyclopropan-1-amine
CID 23106077
cyclohexyl 2-methyl-3-(3-methylphenyl)propanoate
CID 139473616
N-methyl-1-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 82127246
2-[(3-methylphenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65407765
1-[2-(3-methylphenyl)ethylamino]cyclopentane-1-carboxylic acid
CID 114999787
1-methyl-N-[1-[(3-methylphenyl)methyl]cyclopropyl]azepane-2-carboxamide
CID 72857651

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid (CID 138969232) is trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid is Cc1cccc(C[C@@]2(C(=O)O)CCCCC[C@H]2N)c1.
What is the InChIKey of trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is QOYJKQNWUGFEFI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-6-5-7-13(10-12)11-16(15(18)19)9-4-2-3-8-14(16)17/h5-7,10,14H,2-4,8-9,11,17H2,1H3,(H,18,19)/t14-,16+/m1/s1.
What are the key properties of trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid?
trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 2.90, 3 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-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 138969232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).