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

C17H23FN2O4 — CID 134548411

IUPAC3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)19-13-6-7-20(10-13)9-12-5-4-11(15(21)22)8-14(12)18/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-/m1/s1
InChIKeyDKZGMQHHXLTYKA-CYBMUJFWSA-N
MW338.38 g/mol
LogP2.62
Rot. Bonds4

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

3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 134548411) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID134548411
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)19-13-6-7-20(10-13)9-12-5-4-11(15(21)22)8-14(12)18/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-/m1/s1
InChIKeyDKZGMQHHXLTYKA-CYBMUJFWSA-N
XLogP2.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
CID 126575594
tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 176507965
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 170458985
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid (CID 134548411) is 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is DKZGMQHHXLTYKA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)19-13-6-7-20(10-13)9-12-5-4-11(15(21)22)8-14(12)18/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-/m1/s1.
What are the key properties of 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid?
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 338.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 134548411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).