[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C21H27N3O5 — CID 7781483

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O5/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-29-20(26)16-2-3-17(22)18(7-16)24(27)28/h2-3,7,12-15H,4-6,8-11,22H2,1H3,(H,23,25)/t12-,13?,14?,15?,21?/m1/s1
InChIKeyPJHVJTHXWKEDFZ-CSNVJCEJSA-N
MW401.46 g/mol
LogP3.05
Rot. Bonds6

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781483) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781483
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O5/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-29-20(26)16-2-3-17(22)18(7-16)24(27)28/h2-3,7,12-15H,4-6,8-11,22H2,1H3,(H,23,25)/t12-,13?,14?,15?,21?/m1/s1
InChIKeyPJHVJTHXWKEDFZ-CSNVJCEJSA-N
XLogP3.05
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[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
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781483) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is C[C@@H](NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is PJHVJTHXWKEDFZ-CSNVJCEJSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-29-20(26)16-2-3-17(22)18(7-16)24(27)28/h2-3,7,12-15H,4-6,8-11,22H2,1H3,(H,23,25)/t12-,13?,14?,15?,21?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).