7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid

C16H27NO4 — CID 57118825

IUPAC7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCCC(=O)O
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-12-8-10-13(17)9-6-4-5-7-11-14(18)19/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeySGWHOKZMABHCPI-CYBMUJFWSA-N
MW297.40 g/mol
LogP3.59
Rot. Bonds6

About 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid

7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid (PubChem CID 57118825) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid.

Molecular Properties

Compound Name7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid
PubChem CID57118825
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCCC(=O)O
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-12-8-10-13(17)9-6-4-5-7-11-14(18)19/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeySGWHOKZMABHCPI-CYBMUJFWSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]but-3-enoic acid
CID 15689439
5-[4-(tert-Butoxycarbonyl-methyl-amino)-cyclohexylidene]-pentanoic acid
CID 22567682
tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate
CID 66993881
tert-butyl (2R)-3-hydroxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate
CID 66993928
Tert-butyl 2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylate
CID 68416824
tert-butyl 3-hydroxy-2-[(Z)-7-methoxy-7-oxohept-2-enyl]pyrrolidine-1-carboxylate
CID 70669603
tert-butyl (2R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylate
CID 91319974
1-[(1,1-Dimethylethoxy)carbonyl]-3,6-dihydro-4(2H)-pyridinepropanoic acid
CID 110122143
1-[(2-Methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 139491491
(Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 142921888
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-2-enoic acid
CID 150676601
11-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]undec-10-enoic acid
CID 164916484

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid?
The IUPAC name of 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid (CID 57118825) is 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid.
What is the SMILES notation for 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid?
The canonical SMILES for 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCCC(=O)O.
What is the InChIKey of 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid?
The InChIKey is SGWHOKZMABHCPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-12-8-10-13(17)9-6-4-5-7-11-14(18)19/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid?
7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid is sourced from PubChem (CID 57118825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).