butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate

C18H30N2O4 — CID 175893109

IUPACbutyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate
SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)OCCCC)C(C)C)C1
InChIInChI=1S/C18H30N2O4/c1-6-8-11-24-18(23)16(13(3)4)19(5)17(22)14-9-10-20(12-14)15(21)7-2/h7,13-14,16H,2,6,8-12H2,1,3-5H3/t14-,16-/m0/s1
InChIKeyCZOXWYGNGSNLBG-HOCLYGCPSA-N
MW338.45 g/mol
LogP1.85
Rot. Bonds8

About butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate

butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate (PubChem CID 175893109) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namebutyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate
PubChem CID175893109
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Namebutyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate
SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)OCCCC)C(C)C)C1
InChIInChI=1S/C18H30N2O4/c1-6-8-11-24-18(23)16(13(3)4)19(5)17(22)14-9-10-20(12-14)15(21)7-2/h7,13-14,16H,2,6,8-12H2,1,3-5H3/t14-,16-/m0/s1
InChIKeyCZOXWYGNGSNLBG-HOCLYGCPSA-N
XLogP1.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
nonyl 1-prop-2-enoylpiperidine-4-carboxylate
CID 91738806
tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 156678981
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91734822
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
N,N-dimethyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 60948651
N-(2-methylpropyl)-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 169079209
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate?
The IUPAC name of butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate (CID 175893109) is butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate.
What is the SMILES notation for butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate?
The canonical SMILES for butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)OCCCC)C(C)C)C1.
What is the InChIKey of butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate?
The InChIKey is CZOXWYGNGSNLBG-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-6-8-11-24-18(23)16(13(3)4)19(5)17(22)14-9-10-20(12-14)15(21)7-2/h7,13-14,16H,2,6,8-12H2,1,3-5H3/t14-,16-/m0/s1.
What are the key properties of butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate?
butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate has a molecular weight of 338.45 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 175893109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).