(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid

C10H17FN2O4 — CID 68804723

IUPAC(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)O)C[C@H]1F
InChIInChI=1S/C10H17FN2O4/c1-10(2,3)17-8(14)12-7-5-13(9(15)16)4-6(7)11/h6-7H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+/m1/s1
InChIKeyVQLSWMKHZGLDHB-RQJHMYQMSA-N
MW248.25 g/mol
LogP1.21
Rot. Bonds1

About (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid

(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid (PubChem CID 68804723) has the molecular formula C10H17FN2O4 and a molecular weight of 248.25 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
PubChem CID68804723
Molecular FormulaC10H17FN2O4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)O)C[C@H]1F
InChIInChI=1S/C10H17FN2O4/c1-10(2,3)17-8(14)12-7-5-13(9(15)16)4-6(7)11/h6-7H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+/m1/s1
InChIKeyVQLSWMKHZGLDHB-RQJHMYQMSA-N
XLogP1.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propan-2-yloxypyrrolidine-1-carboxylic acid
CID 175605638
(3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 91362762
(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 175542895
(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid
CID 67286151
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 139434729
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67130134
tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate
CID 140892893
tert-butyl N-[(4R)-4-fluoropyrrolidin-3-yl]carbamate
CID 166849692
tert-butyl N-[(1R,2S,3R)-3-fluoro-2-methylcyclopentyl]carbamate
CID 126652040
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid (CID 68804723) is (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)O)C[C@H]1F.
What is the InChIKey of (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is VQLSWMKHZGLDHB-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H17FN2O4/c1-10(2,3)17-8(14)12-7-5-13(9(15)16)4-6(7)11/h6-7H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+/m1/s1.
What are the key properties of (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 248.25 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68804723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).