4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate

C14H24N2O2 — CID 61310055

IUPAC4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)CCCOC(=O)c1cc(N)cn1C(C)C
InChIInChI=1S/C14H24N2O2/c1-10(2)6-5-7-18-14(17)13-8-12(15)9-16(13)11(3)4/h8-11H,5-7,15H2,1-4H3
InChIKeySNTOBPAOCPPWQS-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.24
Rot. Bonds6

About 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate

4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 61310055) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID61310055
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)CCCOC(=O)c1cc(N)cn1C(C)C
InChIInChI=1S/C14H24N2O2/c1-10(2)6-5-7-18-14(17)13-8-12(15)9-16(13)11(3)4/h8-11H,5-7,15H2,1-4H3
InChIKeySNTOBPAOCPPWQS-UHFFFAOYSA-N
XLogP3.24
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61310258
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
3-pyrrolidin-1-ylpropyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61494361
2-(2-hydroxyethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61316444
2-cyclobutylethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114157735
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 62626979
2-(4-methylpiperazin-1-yl)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 82888463
2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61490592
2-(1-methylimidazol-2-yl)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114531057
[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61485933
4-amino-N-(2-methylpropyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide
CID 61107299
cyclopentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61309615

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate (CID 61310055) is 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate is CC(C)CCCOC(=O)c1cc(N)cn1C(C)C.
What is the InChIKey of 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is SNTOBPAOCPPWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-10(2)6-5-7-18-14(17)13-8-12(15)9-16(13)11(3)4/h8-11H,5-7,15H2,1-4H3.
What are the key properties of 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 61310055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).