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

C14H20N2O4 — CID 2660179

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)NC2CC2)c(C)c1[C@H](C)O
InChIInChI=1S/C14H20N2O4/c1-7-12(9(3)17)8(2)15-13(7)14(19)20-6-11(18)16-10-4-5-10/h9-10,15,17H,4-6H2,1-3H3,(H,16,18)/t9-/m0/s1
InChIKeyRCPBBRZFMXYIEJ-VIFPVBQESA-N
MW280.32 g/mol
LogP1.12
Rot. Bonds5

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

[2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2660179) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2660179
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)NC2CC2)c(C)c1[C@H](C)O
InChIInChI=1S/C14H20N2O4/c1-7-12(9(3)17)8(2)15-13(7)14(19)20-6-11(18)16-10-4-5-10/h9-10,15,17H,4-6H2,1-3H3,(H,16,18)/t9-/m0/s1
InChIKeyRCPBBRZFMXYIEJ-VIFPVBQESA-N
XLogP1.12
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560436
[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-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277413
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663359
[2-(benzhydrylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660194
[2-(4-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661157
[2-(benzylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660189
[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-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-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2660179) is [2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCC(=O)NC2CC2)c(C)c1[C@H](C)O.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RCPBBRZFMXYIEJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N2O4/c1-7-12(9(3)17)8(2)15-13(7)14(19)20-6-11(18)16-10-4-5-10/h9-10,15,17H,4-6H2,1-3H3,(H,16,18)/t9-/m0/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2660179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).