benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid

C16H25NO5 — CID 143574648

IUPACbenzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
SMILESCC(COC(C)(C)C)NC(=O)OCc1ccccc1.O=CO
InChIInChI=1S/C15H23NO3.CH2O2/c1-12(10-19-15(2,3)4)16-14(17)18-11-13-8-6-5-7-9-13;2-1-3/h5-9,12H,10-11H2,1-4H3,(H,16,17);1H,(H,2,3)
InChIKeyFJCHKUSSTDDMSK-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.82
Rot. Bonds5

About benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid

benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid (PubChem CID 143574648) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid.

Molecular Properties

Compound Namebenzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
PubChem CID143574648
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namebenzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
SMILESCC(COC(C)(C)C)NC(=O)OCc1ccccc1.O=CO
InChIInChI=1S/C15H23NO3.CH2O2/c1-12(10-19-15(2,3)4)16-14(17)18-11-13-8-6-5-7-9-13;2-1-3/h5-9,12H,10-11H2,1-4H3,(H,16,17);1H,(H,2,3)
InChIKeyFJCHKUSSTDDMSK-UHFFFAOYSA-N
XLogP2.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-[1-(2-phenylmethoxyethoxy)propan-2-yl]carbamate
CID 146517395
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 141223739
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 67105596
[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate
CID 57336997
benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
CID 160578481

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid?
The IUPAC name of benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid (CID 143574648) is benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid.
What is the SMILES notation for benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid?
The canonical SMILES for benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid is CC(COC(C)(C)C)NC(=O)OCc1ccccc1.O=CO.
What is the InChIKey of benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid?
The InChIKey is FJCHKUSSTDDMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.CH2O2/c1-12(10-19-15(2,3)4)16-14(17)18-11-13-8-6-5-7-9-13;2-1-3/h5-9,12H,10-11H2,1-4H3,(H,16,17);1H,(H,2,3).
What are the key properties of benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid?
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid has a molecular weight of 311.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid is sourced from PubChem (CID 143574648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).