benzyl N-(1,1-dimethoxybutan-2-yl)carbamate

C14H21NO4 — CID 131091159

IUPACbenzyl N-(1,1-dimethoxybutan-2-yl)carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(OC)OC
InChIInChI=1S/C14H21NO4/c1-4-12(13(17-2)18-3)15-14(16)19-10-11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3,(H,15,16)
InChIKeyAJOVAENFWFQCGS-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.31
Rot. Bonds7

About benzyl N-(1,1-dimethoxybutan-2-yl)carbamate

benzyl N-(1,1-dimethoxybutan-2-yl)carbamate (PubChem CID 131091159) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is benzyl N-(1,1-dimethoxybutan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,1-dimethoxybutan-2-yl)carbamate
PubChem CID131091159
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namebenzyl N-(1,1-dimethoxybutan-2-yl)carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(OC)OC
InChIInChI=1S/C14H21NO4/c1-4-12(13(17-2)18-3)15-14(16)19-10-11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3,(H,15,16)
InChIKeyAJOVAENFWFQCGS-UHFFFAOYSA-N
XLogP2.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 101029645
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,1-dimethoxybutan-2-yl)carbamate?
The IUPAC name of benzyl N-(1,1-dimethoxybutan-2-yl)carbamate (CID 131091159) is benzyl N-(1,1-dimethoxybutan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(1,1-dimethoxybutan-2-yl)carbamate?
The canonical SMILES for benzyl N-(1,1-dimethoxybutan-2-yl)carbamate is CCC(NC(=O)OCc1ccccc1)C(OC)OC.
What is the InChIKey of benzyl N-(1,1-dimethoxybutan-2-yl)carbamate?
The InChIKey is AJOVAENFWFQCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-12(13(17-2)18-3)15-14(16)19-10-11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3,(H,15,16).
What are the key properties of benzyl N-(1,1-dimethoxybutan-2-yl)carbamate?
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate has a molecular weight of 267.32 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,1-dimethoxybutan-2-yl)carbamate is sourced from PubChem (CID 131091159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).