benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate

C20H27NO2 — CID 58324741

IUPACbenzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate
SMILESNCC12CC3C[C@H](C1)C(CC(=O)OCc1ccccc1)[C@@H](C3)C2
InChIInChI=1S/C20H27NO2/c21-13-20-9-15-6-16(10-20)18(17(7-15)11-20)8-19(22)23-12-14-4-2-1-3-5-14/h1-5,15-18H,6-13,21H2/t15?,16-,17+,18?,20?
InChIKeyPCOGOWRLUJTNOJ-QBZDVNTPSA-N
MW313.44 g/mol
LogP3.52
Rot. Bonds5

About benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate

benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate (PubChem CID 58324741) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate
PubChem CID58324741
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namebenzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate
SMILESNCC12CC3C[C@H](C1)C(CC(=O)OCc1ccccc1)[C@@H](C3)C2
InChIInChI=1S/C20H27NO2/c21-13-20-9-15-6-16(10-20)18(17(7-15)11-20)8-19(22)23-12-14-4-2-1-3-5-14/h1-5,15-18H,6-13,21H2/t15?,16-,17+,18?,20?
InChIKeyPCOGOWRLUJTNOJ-QBZDVNTPSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid
CID 68512829
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
benzyl 2-aminoacetate
CID 122130027
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
CID 146279077
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate?
The IUPAC name of benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate (CID 58324741) is benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate.
What is the SMILES notation for benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate?
The canonical SMILES for benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate is NCC12CC3C[C@H](C1)C(CC(=O)OCc1ccccc1)[C@@H](C3)C2.
What is the InChIKey of benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate?
The InChIKey is PCOGOWRLUJTNOJ-QBZDVNTPSA-N. The full InChI is InChI=1S/C20H27NO2/c21-13-20-9-15-6-16(10-20)18(17(7-15)11-20)8-19(22)23-12-14-4-2-1-3-5-14/h1-5,15-18H,6-13,21H2/t15?,16-,17+,18?,20?.
What are the key properties of benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate?
benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate has a molecular weight of 313.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate is sourced from PubChem (CID 58324741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).