methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate

C12H12ClF2N3O2 — CID 170345700

IUPACmethyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCOC(=O)NNC1=NC(c2cc(F)c(Cl)c(F)c2)CC1
InChIInChI=1S/C12H12ClF2N3O2/c1-20-12(19)18-17-10-3-2-9(16-10)6-4-7(14)11(13)8(15)5-6/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyPOXZRVWHQYVWOM-UHFFFAOYSA-N
MW303.70 g/mol
LogP2.71
Rot. Bonds1

About methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate

methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (PubChem CID 170345700) has the molecular formula C12H12ClF2N3O2 and a molecular weight of 303.70 g/mol. Its IUPAC name is methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
PubChem CID170345700
Molecular FormulaC12H12ClF2N3O2
Molecular Weight303.70 g/mol
Exact Mass303.06
IUPAC Namemethyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
SMILESCOC(=O)NNC1=NC(c2cc(F)c(Cl)c(F)c2)CC1
InChIInChI=1S/C12H12ClF2N3O2/c1-20-12(19)18-17-10-3-2-9(16-10)6-4-7(14)11(13)8(15)5-6/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyPOXZRVWHQYVWOM-UHFFFAOYSA-N
XLogP2.71
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The IUPAC name of methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate (CID 170345700) is methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate.
What is the SMILES notation for methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The canonical SMILES for methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is COC(=O)NNC1=NC(c2cc(F)c(Cl)c(F)c2)CC1.
What is the InChIKey of methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
The InChIKey is POXZRVWHQYVWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O2/c1-20-12(19)18-17-10-3-2-9(16-10)6-4-7(14)11(13)8(15)5-6/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19).
What are the key properties of methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate?
methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate has a molecular weight of 303.70 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(4-chloro-3,5-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate is sourced from PubChem (CID 170345700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).