tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate

C17H27NO7 — CID 54702790

IUPACtert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H27NO7/c1-9(2)8-10(18-15(22)25-16(3,4)5)12(19)11-13(20)23-17(6,7)24-14(11)21/h9-10,19H,8H2,1-7H3,(H,18,22)/t10-/m0/s1
InChIKeyPWAAVFAVDFIHMU-JTQLQIEISA-N
MW357.40 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate (PubChem CID 54702790) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
PubChem CID54702790
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Nametert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H27NO7/c1-9(2)8-10(18-15(22)25-16(3,4)5)12(19)11-13(20)23-17(6,7)24-14(11)21/h9-10,19H,8H2,1-7H3,(H,18,22)/t10-/m0/s1
InChIKeyPWAAVFAVDFIHMU-JTQLQIEISA-N
XLogP2.57
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate (CID 54702790) is tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The InChIKey is PWAAVFAVDFIHMU-JTQLQIEISA-N. The full InChI is InChI=1S/C17H27NO7/c1-9(2)8-10(18-15(22)25-16(3,4)5)12(19)11-13(20)23-17(6,7)24-14(11)21/h9-10,19H,8H2,1-7H3,(H,18,22)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate has a molecular weight of 357.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 54702790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).