tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate

C22H34BrFN2O3 — CID 163781464

IUPACtert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC(=O)N(C/C=C/[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C)C[C@@]1([C@H](C)F)C=CC1Br
InChIInChI=1S/C22H34BrFN2O3/c1-15-10-13-26(20(28)29-21(4,5)6)18(15)8-7-12-25(17(3)27)14-22(16(2)24)11-9-19(22)23/h7-9,11,15-16,18-19H,10,12-14H2,1-6H3/b8-7+/t15-,16-,18+,19?,22+/m0/s1
InChIKeyMOXQHGHPZCFVSQ-DZMXQLCQSA-N
MW473.43 g/mol
LogP4.71
Rot. Bonds6

About tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 163781464) has the molecular formula C22H34BrFN2O3 and a molecular weight of 473.43 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID163781464
Molecular FormulaC22H34BrFN2O3
Molecular Weight473.43 g/mol
Exact Mass472.17
IUPAC Nametert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC(=O)N(C/C=C/[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C)C[C@@]1([C@H](C)F)C=CC1Br
InChIInChI=1S/C22H34BrFN2O3/c1-15-10-13-26(20(28)29-21(4,5)6)18(15)8-7-12-25(17(3)27)14-22(16(2)24)11-9-19(22)23/h7-9,11,15-16,18-19H,10,12-14H2,1-6H3/b8-7+/t15-,16-,18+,19?,22+/m0/s1
InChIKeyMOXQHGHPZCFVSQ-DZMXQLCQSA-N
XLogP4.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate (CID 163781464) is tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate is CC(=O)N(C/C=C/[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C)C[C@@]1([C@H](C)F)C=CC1Br.
What is the InChIKey of tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is MOXQHGHPZCFVSQ-DZMXQLCQSA-N. The full InChI is InChI=1S/C22H34BrFN2O3/c1-15-10-13-26(20(28)29-21(4,5)6)18(15)8-7-12-25(17(3)27)14-22(16(2)24)11-9-19(22)23/h7-9,11,15-16,18-19H,10,12-14H2,1-6H3/b8-7+/t15-,16-,18+,19?,22+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 473.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163781464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).