[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate

C21H26N2O5 — CID 7471523

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O5/c1-13(21-9-14-5-15(10-21)7-16(6-14)11-21)22-19(24)12-28-20(25)17-3-2-4-18(8-17)23(26)27/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,22,24)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyYEHFFONUVNHVMT-JHMRYYBSSA-N
MW386.45 g/mol
LogP3.47
Rot. Bonds6

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7471523) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID7471523
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O5/c1-13(21-9-14-5-15(10-21)7-16(6-14)11-21)22-19(24)12-28-20(25)17-3-2-4-18(8-17)23(26)27/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,22,24)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyYEHFFONUVNHVMT-JHMRYYBSSA-N
XLogP3.47
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781483
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 3662555
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate (CID 7471523) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate is C[C@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is YEHFFONUVNHVMT-JHMRYYBSSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(21-9-14-5-15(10-21)7-16(6-14)11-21)22-19(24)12-28-20(25)17-3-2-4-18(8-17)23(26)27/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,22,24)/t13-,14?,15?,16?,21?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 386.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7471523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).