2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid

C17H21NO3 — CID 125134470

IUPAC2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21NO3/c19-15(20)11-18-16(21)17(9-12-4-2-1-3-5-12)10-13-6-7-14(17)8-13/h1-5,13-14H,6-11H2,(H,18,21)(H,19,20)/t13-,14-,17-/m0/s1
InChIKeyUIDMYQHSOKLLLJ-ZQIUZPCESA-N
MW287.36 g/mol
LogP2.24
Rot. Bonds5

About 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid

2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid (PubChem CID 125134470) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
PubChem CID125134470
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21NO3/c19-15(20)11-18-16(21)17(9-12-4-2-1-3-5-12)10-13-6-7-14(17)8-13/h1-5,13-14H,6-11H2,(H,18,21)(H,19,20)/t13-,14-,17-/m0/s1
InChIKeyUIDMYQHSOKLLLJ-ZQIUZPCESA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378345
2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 71980860
(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98775630
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120655774
(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98208525
(1S,2R,4S)-2-benzyl-N-[(3R)-2-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378328
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973265
(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98791951
2-benzyl-N-[1-(1,2,4-oxadiazol-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 132971237
(2R)-4-[(1S,2S,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]morpholine-2-carboxamide
CID 129378329

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid (CID 125134470) is 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid?
The InChIKey is UIDMYQHSOKLLLJ-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H21NO3/c19-15(20)11-18-16(21)17(9-12-4-2-1-3-5-12)10-13-6-7-14(17)8-13/h1-5,13-14H,6-11H2,(H,18,21)(H,19,20)/t13-,14-,17-/m0/s1.
What are the key properties of 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid?
2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 125134470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).