tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate

C22H35NO5 — CID 118867061

IUPACtert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
SMILESC=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1COC(=O)[C@@H](C)CC=C
InChIInChI=1S/C22H35NO5/c1-7-10-16(3)21(26)27-15-18-12-9-13-23(18)20(25)17(11-8-2)14-19(24)28-22(4,5)6/h7-8,16-18H,1-2,9-15H2,3-6H3/t16-,17-,18-/m0/s1
InChIKeyASEHBSLNDHRBPD-BZSNNMDCSA-N
MW393.52 g/mol
LogP3.66
Rot. Bonds10

About tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate

tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate (PubChem CID 118867061) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
PubChem CID118867061
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nametert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
SMILESC=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1COC(=O)[C@@H](C)CC=C
InChIInChI=1S/C22H35NO5/c1-7-10-16(3)21(26)27-15-18-12-9-13-23(18)20(25)17(11-8-2)14-19(24)28-22(4,5)6/h7-8,16-18H,1-2,9-15H2,3-6H3/t16-,17-,18-/m0/s1
InChIKeyASEHBSLNDHRBPD-BZSNNMDCSA-N
XLogP3.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867054
[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 118867234
tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
CID 144711413
[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate
CID 135739203
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide
CID 5053054
[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhept-6-enoate
CID 6606986
methyl (3R)-3-[2-(prop-2-enoxymethyl)pyrrolidine-1-carbonyl]pentanoate
CID 143479480
[(2S)-1-[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
CID 23307420
[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 4175936
[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate
CID 3399698
[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate
CID 6607003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate (CID 118867061) is tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate is C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1COC(=O)[C@@H](C)CC=C.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate?
The InChIKey is ASEHBSLNDHRBPD-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H35NO5/c1-7-10-16(3)21(26)27-15-18-12-9-13-23(18)20(25)17(11-8-2)14-19(24)28-22(4,5)6/h7-8,16-18H,1-2,9-15H2,3-6H3/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate?
tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate has a molecular weight of 393.52 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate is sourced from PubChem (CID 118867061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).