2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid

C20H27FN2O5 — CID 68698989

IUPAC2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid
SMILESCOc1c(N2CC[C@@H](C3(NC(=O)OC(C)(C)C)CC3)C2)ccc(C(=O)O)c1F
InChIInChI=1S/C20H27FN2O5/c1-19(2,3)28-18(26)22-20(8-9-20)12-7-10-23(11-12)14-6-5-13(17(24)25)15(21)16(14)27-4/h5-6,12H,7-11H2,1-4H3,(H,22,26)(H,24,25)/t12-/m1/s1
InChIKeyZODHQIVMWSJDPU-GFCCVEGCSA-N
MW394.44 g/mol
LogP3.42
Rot. Bonds5

About 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid

2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 68698989) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid
PubChem CID68698989
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid
SMILESCOc1c(N2CC[C@@H](C3(NC(=O)OC(C)(C)C)CC3)C2)ccc(C(=O)O)c1F
InChIInChI=1S/C20H27FN2O5/c1-19(2,3)28-18(26)22-20(8-9-20)12-7-10-23(11-12)14-6-5-13(17(24)25)15(21)16(14)27-4/h5-6,12H,7-11H2,1-4H3,(H,22,26)(H,24,25)/t12-/m1/s1
InChIKeyZODHQIVMWSJDPU-GFCCVEGCSA-N
XLogP3.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135370060
6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid
CID 135369670
7-fluoro-2-(fluoromethyl)-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135372530
2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
CID 79840498
1-(2,4-difluorophenyl)-6-fluoro-7-[(1R,6R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67790058
methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 140940786
tert-butyl N-[1-[(3R)-pyrrolidin-3-yl]cyclopropyl]carbamate;oxalic acid
CID 67340995
4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 80546612
1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69053770
6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 156777969
7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 142141182
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid (CID 68698989) is 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid is COc1c(N2CC[C@@H](C3(NC(=O)OC(C)(C)C)CC3)C2)ccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is ZODHQIVMWSJDPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-19(2,3)28-18(26)22-20(8-9-20)12-7-10-23(11-12)14-6-5-13(17(24)25)15(21)16(14)27-4/h5-6,12H,7-11H2,1-4H3,(H,22,26)(H,24,25)/t12-/m1/s1.
What are the key properties of 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid?
2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 394.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 68698989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).