methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate

C10H14N2O2 — CID 55297241

IUPACmethyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate
SMILESC=CC[C@@H](N)c1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C10H14N2O2/c1-3-4-8(11)7-5-9(12-6-7)10(13)14-2/h3,5-6,8,12H,1,4,11H2,2H3/t8-/m1/s1
InChIKeyCNXBEWBEHHVGGM-MRVPVSSYSA-N
MW194.23 g/mol
LogP1.38
Rot. Bonds4

About methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate

methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate (PubChem CID 55297241) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate
PubChem CID55297241
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Namemethyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate
SMILESC=CC[C@@H](N)c1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C10H14N2O2/c1-3-4-8(11)7-5-9(12-6-7)10(13)14-2/h3,5-6,8,12H,1,4,11H2,2H3/t8-/m1/s1
InChIKeyCNXBEWBEHHVGGM-MRVPVSSYSA-N
XLogP1.38
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate
CID 55293233
5-(1-aminobut-3-enyl)-3-methyl-1H-pyridin-2-one
CID 55293497
methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
5-[(1R)-1-aminobut-3-enyl]-1H-pyridin-2-one
CID 55291962
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
4-[(1S)-1-aminobut-3-enyl]-2,6-diiodophenol
CID 130731072
(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
CID 171211217
4-(1-aminobut-3-enyl)-2-methoxyphenol
CID 55295606
4-[(1R)-1-aminobut-3-enyl]-6-hydroxy-1H-pyridin-2-one
CID 131037925
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
methyl 2-aminopent-4-enoate
CID 10877146

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate (CID 55297241) is methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate is C=CC[C@@H](N)c1c[nH]c(C(=O)OC)c1.
What is the InChIKey of methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate?
The InChIKey is CNXBEWBEHHVGGM-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-4-8(11)7-5-9(12-6-7)10(13)14-2/h3,5-6,8,12H,1,4,11H2,2H3/t8-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-aminobut-3-enyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55297241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).