methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

C8H13N3O3 — CID 93487932

IUPACmethyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1CCC(NNC(C)=O)=N1
InChIInChI=1S/C8H13N3O3/c1-5(12)10-11-7-4-3-6(9-7)8(13)14-2/h6H,3-4H2,1-2H3,(H,9,11)(H,10,12)/t6-/m1/s1
InChIKeyRDLWRHCMDGVJDP-ZCFIWIBFSA-N
MW199.21 g/mol
LogP-0.64
Rot. Bonds1

About methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 93487932) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID93487932
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Namemethyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1CCC(NNC(C)=O)=N1
InChIInChI=1S/C8H13N3O3/c1-5(12)10-11-7-4-3-6(9-7)8(13)14-2/h6H,3-4H2,1-2H3,(H,9,11)(H,10,12)/t6-/m1/s1
InChIKeyRDLWRHCMDGVJDP-ZCFIWIBFSA-N
XLogP-0.64
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 73115471
methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 170592958
methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 583948
methyl N-[[2-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 170345747
methyl 1-methyl-4,5-dihydroimidazole-4-carboxylate;hydrochloride
CID 166604106
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135504798
methyl N-[[2-(3,5-difluoro-4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 170345787
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 11278573
methyl (4R)-2-(cyclopropylmethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 73057555
methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 170345700
dimethyl (2S,5R)-thiolane-2,5-dicarboxylate
CID 13425807

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 93487932) is methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@H]1CCC(NNC(C)=O)=N1.
What is the InChIKey of methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is RDLWRHCMDGVJDP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5(12)10-11-7-4-3-6(9-7)8(13)14-2/h6H,3-4H2,1-2H3,(H,9,11)(H,10,12)/t6-/m1/s1.
What are the key properties of methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 93487932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).