tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate

C23H30N2O5 — CID 100937540

IUPACtert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC/C(C)=C(\NC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O5/c1-6-16(2)19(21(27)29-15-17-11-8-7-9-12-17)24-20(26)18-13-10-14-25(18)22(28)30-23(3,4)5/h7-13,18H,6,14-15H2,1-5H3,(H,24,26)/b19-16-/t18-/m0/s1
InChIKeyUELLLRDWBHAKFY-ORKPOYISSA-N
MW414.50 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 100937540) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID100937540
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nametert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC/C(C)=C(\NC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O5/c1-6-16(2)19(21(27)29-15-17-11-8-7-9-12-17)24-20(26)18-13-10-14-25(18)22(28)30-23(3,4)5/h7-13,18H,6,14-15H2,1-5H3,(H,24,26)/b19-16-/t18-/m0/s1
InChIKeyUELLLRDWBHAKFY-ORKPOYISSA-N
XLogP3.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
CID 15383316
benzyl (Z)-2-(cyclopentanecarbonylamino)-3-methylpent-2-enoate
CID 100937539
tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
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CID 77410972
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate
CID 67559840
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 87793968
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate (CID 100937540) is tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate is CC/C(C)=C(\NC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is UELLLRDWBHAKFY-ORKPOYISSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-6-16(2)19(21(27)29-15-17-11-8-7-9-12-17)24-20(26)18-13-10-14-25(18)22(28)30-23(3,4)5/h7-13,18H,6,14-15H2,1-5H3,(H,24,26)/b19-16-/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 100937540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).