tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate

C18H25FN2O3 — CID 10640613

IUPACtert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C[C@H](CF)[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H25FN2O3/c1-12(13-8-6-5-7-9-13)21-11-14(10-19)15(16(21)22)20-17(23)24-18(2,3)4/h5-9,12,14-15H,10-11H2,1-4H3,(H,20,23)/t12-,14+,15+/m1/s1
InChIKeyWFMIOXTUWYWCFL-SNPRPXQTSA-N
MW336.41 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate (PubChem CID 10640613) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate
PubChem CID10640613
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C[C@H](CF)[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H25FN2O3/c1-12(13-8-6-5-7-9-13)21-11-14(10-19)15(16(21)22)20-17(23)24-18(2,3)4/h5-9,12,14-15H,10-11H2,1-4H3,(H,20,23)/t12-,14+,15+/m1/s1
InChIKeyWFMIOXTUWYWCFL-SNPRPXQTSA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate (CID 10640613) is tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate is C[C@H](c1ccccc1)N1C[C@H](CF)[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WFMIOXTUWYWCFL-SNPRPXQTSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-12(13-8-6-5-7-9-13)21-11-14(10-19)15(16(21)22)20-17(23)24-18(2,3)4/h5-9,12,14-15H,10-11H2,1-4H3,(H,20,23)/t12-,14+,15+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 336.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-(fluoromethyl)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 10640613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).