N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide

C15H24N4O4 — CID 167202122

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide
SMILESC=CC(=O)N1COC2(C1)CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C2
InChIInChI=1S/C15H24N4O4/c1-5-11(20)19-8-15(23-9-19)6-18(7-15)14(22)17(4)12(10(2)3)13(16)21/h5,10,12H,1,6-9H2,2-4H3,(H2,16,21)/t12-/m0/s1
InChIKeyIFIMGHFEPZKCDV-LBPRGKRZSA-N
MW324.38 g/mol
LogP-0.40
Rot. Bonds4

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide (PubChem CID 167202122) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide
PubChem CID167202122
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide
SMILESC=CC(=O)N1COC2(C1)CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C2
InChIInChI=1S/C15H24N4O4/c1-5-11(20)19-8-15(23-9-19)6-18(7-15)14(22)17(4)12(10(2)3)13(16)21/h5,10,12H,1,6-9H2,2-4H3,(H2,16,21)/t12-/m0/s1
InChIKeyIFIMGHFEPZKCDV-LBPRGKRZSA-N
XLogP-0.40
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide (CID 167202122) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide is C=CC(=O)N1COC2(C1)CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C2.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide?
The InChIKey is IFIMGHFEPZKCDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-5-11(20)19-8-15(23-9-19)6-18(7-15)14(22)17(4)12(10(2)3)13(16)21/h5,10,12H,1,6-9H2,2-4H3,(H2,16,21)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide has a molecular weight of 324.38 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 167202122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).