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

C20H27FN2O4 — CID 90020116

IUPACtert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccccc2)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C20H27FN2O4/c1-20(2,3)27-19(25)23-11-14(21)17(26-4)16(23)18(24)22-15-10-13(15)12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3,(H,22,24)/t13-,14-,15+,16-,17+/m0/s1
InChIKeyKTNLMCABKPJOQI-ZOFXXKQRSA-N
MW378.44 g/mol
LogP2.63
Rot. Bonds4

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

tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90020116) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90020116
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Nametert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccccc2)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C20H27FN2O4/c1-20(2,3)27-19(25)23-11-14(21)17(26-4)16(23)18(24)22-15-10-13(15)12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3,(H,22,24)/t13-,14-,15+,16-,17+/m0/s1
InChIKeyKTNLMCABKPJOQI-ZOFXXKQRSA-N
XLogP2.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90020116) is tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is CO[C@H]1[C@@H](C(=O)N[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-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KTNLMCABKPJOQI-ZOFXXKQRSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-20(2,3)27-19(25)23-11-14(21)17(26-4)16(23)18(24)22-15-10-13(15)12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3,(H,22,24)/t13-,14-,15+,16-,17+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 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-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90020116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).