benzyl(3,3-dimethoxypropyl)carbamic acid

C13H19NO4 — CID 162786149

IUPACbenzyl(3,3-dimethoxypropyl)carbamic acid
SMILESCOC(CCN(Cc1ccccc1)C(=O)O)OC
InChIInChI=1S/C13H19NO4/c1-17-12(18-2)8-9-14(13(15)16)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,16)
InChIKeyLGWMFHZWPFPYGR-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.18
Rot. Bonds7

About benzyl(3,3-dimethoxypropyl)carbamic acid

benzyl(3,3-dimethoxypropyl)carbamic acid (PubChem CID 162786149) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is benzyl(3,3-dimethoxypropyl)carbamic acid.

Molecular Properties

Compound Namebenzyl(3,3-dimethoxypropyl)carbamic acid
PubChem CID162786149
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namebenzyl(3,3-dimethoxypropyl)carbamic acid
SMILESCOC(CCN(Cc1ccccc1)C(=O)O)OC
InChIInChI=1S/C13H19NO4/c1-17-12(18-2)8-9-14(13(15)16)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,16)
InChIKeyLGWMFHZWPFPYGR-UHFFFAOYSA-N
XLogP2.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl-(2-bromo-2-methoxyethyl)carbamic acid
CID 68692716
(3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium
CID 59168824
benzyl(methoxymethyl)carbamic acid
CID 67355531
benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate
CID 59168834
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
N-benzyl-2,2-difluoro-N-(2-methoxyethyl)acetamide
CID 103515233
N,N,N',N'-tetrabenzyl-2,5-dihydroxyhexanediamide
CID 57055872
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
[4-(2-hydroxyethyl)phenyl]methyl-(2-phenylethyl)carbamic acid
CID 143540214
benzyl-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 142890889

Frequently Asked Questions

What is the IUPAC name of benzyl(3,3-dimethoxypropyl)carbamic acid?
The IUPAC name of benzyl(3,3-dimethoxypropyl)carbamic acid (CID 162786149) is benzyl(3,3-dimethoxypropyl)carbamic acid.
What is the SMILES notation for benzyl(3,3-dimethoxypropyl)carbamic acid?
The canonical SMILES for benzyl(3,3-dimethoxypropyl)carbamic acid is COC(CCN(Cc1ccccc1)C(=O)O)OC.
What is the InChIKey of benzyl(3,3-dimethoxypropyl)carbamic acid?
The InChIKey is LGWMFHZWPFPYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-12(18-2)8-9-14(13(15)16)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,16).
What are the key properties of benzyl(3,3-dimethoxypropyl)carbamic acid?
benzyl(3,3-dimethoxypropyl)carbamic acid has a molecular weight of 253.30 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(3,3-dimethoxypropyl)carbamic acid is sourced from PubChem (CID 162786149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).