[2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H30N2O4 — CID 7560436

IUPAC[2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)c(C)c1[C@@H](C)O
InChIInChI=1S/C21H30N2O4/c1-10-18(12(3)24)11(2)22-19(10)21(26)27-9-17(25)23-20-15-5-13-4-14(7-15)8-16(20)6-13/h12-16,20,22,24H,4-9H2,1-3H3,(H,23,25)/t12-,13?,14?,15?,16?,20?/m1/s1
InChIKeyZIESEMHWENXHFB-CSLWFGFPSA-N
MW374.48 g/mol
LogP2.78
Rot. Bonds5

About [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7560436) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7560436
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)c(C)c1[C@@H](C)O
InChIInChI=1S/C21H30N2O4/c1-10-18(12(3)24)11(2)22-19(10)21(26)27-9-17(25)23-20-15-5-13-4-14(7-15)8-16(20)6-13/h12-16,20,22,24H,4-9H2,1-3H3,(H,23,25)/t12-,13?,14?,15?,16?,20?/m1/s1
InChIKeyZIESEMHWENXHFB-CSLWFGFPSA-N
XLogP2.78
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660179
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11908065
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663167
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660120
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660121
[2-(4-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661157
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661139
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661141
[2-(benzylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660189
[2-(benzhydrylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660194
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661166
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660098

Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7560436) is [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)c(C)c1[C@@H](C)O.
What is the InChIKey of [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZIESEMHWENXHFB-CSLWFGFPSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-10-18(12(3)24)11(2)22-19(10)21(26)27-9-17(25)23-20-15-5-13-4-14(7-15)8-16(20)6-13/h12-16,20,22,24H,4-9H2,1-3H3,(H,23,25)/t12-,13?,14?,15?,16?,20?/m1/s1.
What are the key properties of [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7560436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).