tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde

C19H32N2O6 — CID 143680726

IUPACtert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde
SMILESC=CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OCC.C=O
InChIInChI=1S/C18H30N2O5.CH2O/c1-7-12(3)14(16(22)24-8-2)19-15(21)13-10-9-11-20(13)17(23)25-18(4,5)6;1-2/h7,12-14H,1,8-11H2,2-6H3,(H,19,21);1H2/t12?,13-,14?;/m0./s1
InChIKeyXVIQCNJJONSXOE-GGGYYQAESA-N
MW384.47 g/mol
LogP2.07
Rot. Bonds6

About tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde

tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde (PubChem CID 143680726) has the molecular formula C19H32N2O6 and a molecular weight of 384.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde
PubChem CID143680726
Molecular FormulaC19H32N2O6
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Nametert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde
SMILESC=CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OCC.C=O
InChIInChI=1S/C18H30N2O5.CH2O/c1-7-12(3)14(16(22)24-8-2)19-15(21)13-10-9-11-20(13)17(23)25-18(4,5)6;1-2/h7,12-14H,1,8-11H2,2-6H3,(H,19,21);1H2/t12?,13-,14?;/m0./s1
InChIKeyXVIQCNJJONSXOE-GGGYYQAESA-N
XLogP2.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15690074
tert-butyl 2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175147411
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 102295516
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
tert-butyl (2R)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154718
tert-butyl (2S)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154716
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
tert-butyl N-[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 124718139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde?
The IUPAC name of tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde (CID 143680726) is tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde.
What is the SMILES notation for tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde?
The canonical SMILES for tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde is C=CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)OCC.C=O.
What is the InChIKey of tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde?
The InChIKey is XVIQCNJJONSXOE-GGGYYQAESA-N. The full InChI is InChI=1S/C18H30N2O5.CH2O/c1-7-12(3)14(16(22)24-8-2)19-15(21)13-10-9-11-20(13)17(23)25-18(4,5)6;1-2/h7,12-14H,1,8-11H2,2-6H3,(H,19,21);1H2/t12?,13-,14?;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde?
tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde has a molecular weight of 384.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde is sourced from PubChem (CID 143680726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).