methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate

C14H21ClN2O3 — CID 43639517

IUPACmethyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate
SMILESCCn1cc(Cl)cc1C(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C14H21ClN2O3/c1-5-17-8-10(15)7-12(17)13(18)16-11(6-9(2)3)14(19)20-4/h7-9,11H,5-6H2,1-4H3,(H,16,18)
InChIKeyRGMSBWDDJSRMKX-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.48
Rot. Bonds6

About methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate

methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 43639517) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate
PubChem CID43639517
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Namemethyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate
SMILESCCn1cc(Cl)cc1C(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C14H21ClN2O3/c1-5-17-8-10(15)7-12(17)13(18)16-11(6-9(2)3)14(19)20-4/h7-9,11H,5-6H2,1-4H3,(H,16,18)
InChIKeyRGMSBWDDJSRMKX-UHFFFAOYSA-N
XLogP2.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate (CID 43639517) is methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate is CCn1cc(Cl)cc1C(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is RGMSBWDDJSRMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-5-17-8-10(15)7-12(17)13(18)16-11(6-9(2)3)14(19)20-4/h7-9,11H,5-6H2,1-4H3,(H,16,18).
What are the key properties of methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 300.79 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 43639517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).