2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

C17H23FN2O4 — CID 175366558

IUPAC2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NC(=O)OCc2ccccc2)C(F)CN1C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)14-13(12(18)9-20(14)16(22)23)19-15(21)24-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyVOYZRXUWYIUCQE-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.03
Rot. Bonds3

About 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 175366558) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID175366558
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NC(=O)OCc2ccccc2)C(F)CN1C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)14-13(12(18)9-20(14)16(22)23)19-15(21)24-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyVOYZRXUWYIUCQE-UHFFFAOYSA-N
XLogP3.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 67442866
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 70049235
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
CID 130205686
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
benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
CID 11340122
(2R)-2-(hydroxymethyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175472031
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (CID 175366558) is 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is CC(C)(C)C1C(NC(=O)OCc2ccccc2)C(F)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is VOYZRXUWYIUCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)14-13(12(18)9-20(14)16(22)23)19-15(21)24-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175366558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).