tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate

C18H25NO5 — CID 102145426

IUPACtert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-14(12-9-7-6-8-10-12)15-13(20)11-22-18(4,5)23-15/h6-10,14-15H,11H2,1-5H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyWWIWVCAVLKBSIG-HUUCEWRRSA-N
MW335.40 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate

tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate (PubChem CID 102145426) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate
PubChem CID102145426
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-14(12-9-7-6-8-10-12)15-13(20)11-22-18(4,5)23-15/h6-10,14-15H,11H2,1-5H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyWWIWVCAVLKBSIG-HUUCEWRRSA-N
XLogP2.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
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tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
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tert-butyl N-[(R)-(2,5-dioxopyrrolidin-1-yl)-phenylmethyl]carbamate
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tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate
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tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate (CID 102145426) is tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate?
The InChIKey is WWIWVCAVLKBSIG-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-14(12-9-7-6-8-10-12)15-13(20)11-22-18(4,5)23-15/h6-10,14-15H,11H2,1-5H3,(H,19,21)/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate?
tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate is sourced from PubChem (CID 102145426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).