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

C25H35NO5 — CID 7785741

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C25H35NO5/c1-4-29-21-7-6-20(11-22(21)30-5-2)24(28)31-15-23(27)26-16(3)25-12-17-8-18(13-25)10-19(9-17)14-25/h6-7,11,16-19H,4-5,8-10,12-15H2,1-3H3,(H,26,27)/t16-,17?,18?,19?,25?/m1/s1
InChIKeyUXDSLIGIIGAJHU-ASXFNGKXSA-N
MW429.56 g/mol
LogP4.36
Rot. Bonds9

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

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 7785741) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID7785741
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C25H35NO5/c1-4-29-21-7-6-20(11-22(21)30-5-2)24(28)31-15-23(27)26-16(3)25-12-17-8-18(13-25)10-19(9-17)14-25/h6-7,11,16-19H,4-5,8-10,12-15H2,1-3H3,(H,26,27)/t16-,17?,18?,19?,25?/m1/s1
InChIKeyUXDSLIGIIGAJHU-ASXFNGKXSA-N
XLogP4.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[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
N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 8009776
[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] 4-amino-3-nitrobenzoate
CID 7781483
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate (CID 7785741) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OCC.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is UXDSLIGIIGAJHU-ASXFNGKXSA-N. The full InChI is InChI=1S/C25H35NO5/c1-4-29-21-7-6-20(11-22(21)30-5-2)24(28)31-15-23(27)26-16(3)25-12-17-8-18(13-25)10-19(9-17)14-25/h6-7,11,16-19H,4-5,8-10,12-15H2,1-3H3,(H,26,27)/t16-,17?,18?,19?,25?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate has a molecular weight of 429.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 7785741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).