propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C15H22N2O5S — CID 27710532

IUPACpropan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C15H22N2O5S/c1-8(2)22-15(19)12-9(3)13(16-10(12)4)14(18)17-11-5-6-23(20,21)7-11/h8,11,16H,5-7H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyQGHXPNSGHBLVDL-NSHDSACASA-N
MW342.42 g/mol
LogP1.11
Rot. Bonds4

About propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 27710532) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID27710532
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namepropan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C15H22N2O5S/c1-8(2)22-15(19)12-9(3)13(16-10(12)4)14(18)17-11-5-6-23(20,21)7-11/h8,11,16H,5-7H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyQGHXPNSGHBLVDL-NSHDSACASA-N
XLogP1.11
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17426023
4-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3634397
propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56533176
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738
propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 95981631
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35809187
methyl 5-[[(1S)-1-cyclopropylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32891650
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 52512547
propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 47798344

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 27710532) is propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QGHXPNSGHBLVDL-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-8(2)22-15(19)12-9(3)13(16-10(12)4)14(18)17-11-5-6-23(20,21)7-11/h8,11,16H,5-7H2,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27710532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).