methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate

C15H22N2O4 — CID 88901883

IUPACmethyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@@H]1CC[C@@H](C=O)N1C(=O)[C@H](CC=C)NC(=O)OC
InChIInChI=1S/C15H22N2O4/c1-4-6-11-8-9-12(10-18)17(11)14(19)13(7-5-2)16-15(20)21-3/h4-5,10-13H,1-2,6-9H2,3H3,(H,16,20)/t11-,12+,13+/m1/s1
InChIKeyKQGONKSLIRSBRB-AGIUHOORSA-N
MW294.35 g/mol
LogP1.42
Rot. Bonds7

About methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 88901883) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
PubChem CID88901883
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@@H]1CC[C@@H](C=O)N1C(=O)[C@H](CC=C)NC(=O)OC
InChIInChI=1S/C15H22N2O4/c1-4-6-11-8-9-12(10-18)17(11)14(19)13(7-5-2)16-15(20)21-3/h4-5,10-13H,1-2,6-9H2,3H3,(H,16,20)/t11-,12+,13+/m1/s1
InChIKeyKQGONKSLIRSBRB-AGIUHOORSA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 89204717
methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
CID 58741984
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11178230
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 168981103
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 58159037
tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
CID 164791737
(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 176805842
tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093122
tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11426478
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59540366
heptyl 2-(methoxycarbonylamino)pent-4-enoate
CID 91713240

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (CID 88901883) is methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is C=CC[C@@H]1CC[C@@H](C=O)N1C(=O)[C@H](CC=C)NC(=O)OC.
What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is KQGONKSLIRSBRB-AGIUHOORSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-6-11-8-9-12(10-18)17(11)14(19)13(7-5-2)16-15(20)21-3/h4-5,10-13H,1-2,6-9H2,3H3,(H,16,20)/t11-,12+,13+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 294.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 88901883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).