methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate

C16H24N2O5 — CID 89204717

IUPACmethyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@H]1CC[C@@H](C(=O)OC)N1C(=O)[C@H](CC=C)NC(=O)OC
InChIInChI=1S/C16H24N2O5/c1-5-7-11-9-10-13(15(20)22-3)18(11)14(19)12(8-6-2)17-16(21)23-4/h5-6,11-13H,1-2,7-10H2,3-4H3,(H,17,21)/t11-,12+,13+/m1/s1
InChIKeyQOZWVJFWAUXUHV-AGIUHOORSA-N
MW324.38 g/mol
LogP1.40
Rot. Bonds7

About methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate

methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 89204717) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID89204717
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namemethyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@H]1CC[C@@H](C(=O)OC)N1C(=O)[C@H](CC=C)NC(=O)OC
InChIInChI=1S/C16H24N2O5/c1-5-7-11-9-10-13(15(20)22-3)18(11)14(19)12(8-6-2)17-16(21)23-4/h5-6,11-13H,1-2,7-10H2,3-4H3,(H,17,21)/t11-,12+,13+/m1/s1
InChIKeyQOZWVJFWAUXUHV-AGIUHOORSA-N
XLogP1.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
CID 88901883
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
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11426478
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
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 (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate (CID 89204717) is methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate is C=CC[C@@H]1CC[C@@H](C(=O)OC)N1C(=O)[C@H](CC=C)NC(=O)OC.
What is the InChIKey of methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is QOZWVJFWAUXUHV-AGIUHOORSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-7-11-9-10-13(15(20)22-3)18(11)14(19)12(8-6-2)17-16(21)23-4/h5-6,11-13H,1-2,7-10H2,3-4H3,(H,17,21)/t11-,12+,13+/m1/s1.
What are the key properties of methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 89204717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).