tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

C17H23FN2O4 — CID 83853939

IUPACtert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(22)20-9-13(18)14(10-20)19-15(21)23-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,21)
InChIKeyXHPXGWCPCYUYEV-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 83853939) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID83853939
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Nametert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(22)20-9-13(18)14(10-20)19-15(21)23-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,21)
InChIKeyXHPXGWCPCYUYEV-UHFFFAOYSA-N
XLogP2.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 83853939) is tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is XHPXGWCPCYUYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(22)20-9-13(18)14(10-20)19-15(21)23-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 83853939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).