(2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide

C15H26N2O4 — CID 11289519

IUPAC(2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide
SMILESC=CCCCC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-5-6-7-8-11(19)17-9-10(18)13(20)12(17)14(21)16-15(2,3)4/h5,10,12-13,18,20H,1,6-9H2,2-4H3,(H,16,21)/t10-,12-,13-/m0/s1
InChIKeySKZGNOPUVFLVHY-DRZSPHRISA-N
MW298.38 g/mol
LogP0.19
Rot. Bonds5

About (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide

(2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide (PubChem CID 11289519) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide
PubChem CID11289519
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide
SMILESC=CCCCC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-5-6-7-8-11(19)17-9-10(18)13(20)12(17)14(21)16-15(2,3)4/h5,10,12-13,18,20H,1,6-9H2,2-4H3,(H,16,21)/t10-,12-,13-/m0/s1
InChIKeySKZGNOPUVFLVHY-DRZSPHRISA-N
XLogP0.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-tert-butylhex-5-enamide
CID 15640339
(2S)-N-cyclopropyl-1-non-8-enoylpyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;ethene
CID 143671394
1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one
CID 119651767
prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate
CID 90084445
tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
CID 162183794
1-[3-(methylamino)piperidin-1-yl]hex-5-en-1-one;dihydrochloride
CID 119493166
2-bromo-2-methylhept-6-enoic acid
CID 14195750
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid
CID 122117857
(2S,3R,4S)-1-(2-acetamidoacetyl)-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 11347593
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
(2S,4R)-4-amino-1-pent-4-enoyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56705186

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide (CID 11289519) is (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide is C=CCCCC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide?
The InChIKey is SKZGNOPUVFLVHY-DRZSPHRISA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-6-7-8-11(19)17-9-10(18)13(20)12(17)14(21)16-15(2,3)4/h5,10,12-13,18,20H,1,6-9H2,2-4H3,(H,16,21)/t10-,12-,13-/m0/s1.
What are the key properties of (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide?
(2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide has a molecular weight of 298.38 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-N-tert-butyl-1-hex-5-enoyl-3,4-dihydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 11289519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).