methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate

C14H21FN2O4 — CID 167442348

IUPACmethyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(F)n(C[C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21FN2O4/c1-9(16-13(19)21-14(2,3)4)7-17-8-10(6-11(17)15)12(18)20-5/h6,8-9H,7H2,1-5H3,(H,16,19)/t9-/m0/s1
InChIKeyUQNJZXDVCRMBPF-VIFPVBQESA-N
MW300.33 g/mol
LogP2.33
Rot. Bonds4

About methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate

methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate (PubChem CID 167442348) has the molecular formula C14H21FN2O4 and a molecular weight of 300.33 g/mol. Its IUPAC name is methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate
PubChem CID167442348
Molecular FormulaC14H21FN2O4
Molecular Weight300.33 g/mol
Exact Mass300.15
IUPAC Namemethyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(F)n(C[C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21FN2O4/c1-9(16-13(19)21-14(2,3)4)7-17-8-10(6-11(17)15)12(18)20-5/h6,8-9H,7H2,1-5H3,(H,16,19)/t9-/m0/s1
InChIKeyUQNJZXDVCRMBPF-VIFPVBQESA-N
XLogP2.33
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
CID 175390386
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylate
CID 167472218
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-4-carboxylate
CID 167225515
5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid
CID 175531121
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
CID 175531214
tert-butyl N-[(2S)-1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 54119275
tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 22612704
tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate
CID 54047981
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[(2S)-1-(5-fluoro-6-methyl-2,3-dihydroindol-1-yl)propan-2-yl]carbamate
CID 70159519
methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
CID 175760686
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate (CID 167442348) is methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate is COC(=O)c1cc(F)n(C[C@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate?
The InChIKey is UQNJZXDVCRMBPF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21FN2O4/c1-9(16-13(19)21-14(2,3)4)7-17-8-10(6-11(17)15)12(18)20-5/h6,8-9H,7H2,1-5H3,(H,16,19)/t9-/m0/s1.
What are the key properties of methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate?
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate is sourced from PubChem (CID 167442348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).