tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate

C21H28FNO4 — CID 118084063

IUPACtert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)C[C@@H]2C[C@H]2c2ccccc2)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C21H28FNO4/c1-21(2,3)27-20(25)23-12-16(22)19(26-4)18(23)17(24)11-14-10-15(14)13-8-6-5-7-9-13/h5-9,14-16,18-19H,10-12H2,1-4H3/t14-,15-,16-,18+,19+/m0/s1
InChIKeyNGNIECXQXURAHE-BEIYGRMHSA-N
MW377.46 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 118084063) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
PubChem CID118084063
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Nametert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)C[C@@H]2C[C@H]2c2ccccc2)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C21H28FNO4/c1-21(2,3)27-20(25)23-12-16(22)19(26-4)18(23)17(24)11-14-10-15(14)13-8-6-5-7-9-13/h5-9,14-16,18-19H,10-12H2,1-4H3/t14-,15-,16-,18+,19+/m0/s1
InChIKeyNGNIECXQXURAHE-BEIYGRMHSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate (CID 118084063) is tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate is CO[C@H]1[C@@H](C(=O)C[C@@H]2C[C@H]2c2ccccc2)N(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is NGNIECXQXURAHE-BEIYGRMHSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-21(2,3)27-20(25)23-12-16(22)19(26-4)18(23)17(24)11-14-10-15(14)13-8-6-5-7-9-13/h5-9,14-16,18-19H,10-12H2,1-4H3/t14-,15-,16-,18+,19+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118084063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).