benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid

C22H30N2O6 — CID 143560152

IUPACbenzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
SMILESCC(C)(C)OC(N)=O.NC(=O)OCc1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C8H9NO2.C5H11NO2/c10-9(11)7-6-8-4-2-1-3-5-8;9-8(10)11-6-7-4-2-1-3-5-7;1-5(2,3)8-4(6)7/h1-5H,6-7H2,(H,10,11);1-5H,6H2,(H2,9,10);1-3H3,(H2,6,7)
InChIKeyYPERTNNPZDPPOA-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.87
Rot. Bonds5

About benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid

benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid (PubChem CID 143560152) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid.

Molecular Properties

Compound Namebenzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
PubChem CID143560152
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Namebenzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
SMILESCC(C)(C)OC(N)=O.NC(=O)OCc1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C8H9NO2.C5H11NO2/c10-9(11)7-6-8-4-2-1-3-5-8;9-8(10)11-6-7-4-2-1-3-5-7;1-5(2,3)8-4(6)7/h1-5H,6-7H2,(H,10,11);1-5H,6H2,(H2,9,10);1-3H3,(H2,6,7)
InChIKeyYPERTNNPZDPPOA-UHFFFAOYSA-N
XLogP3.87
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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lanthanum;3-phenylpropanoic acid
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CID 101391400
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
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3-[4-(2-phenylethyl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid?
The IUPAC name of benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid (CID 143560152) is benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid.
What is the SMILES notation for benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid?
The canonical SMILES for benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid is CC(C)(C)OC(N)=O.NC(=O)OCc1ccccc1.O=C(O)CCc1ccccc1.
What is the InChIKey of benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid?
The InChIKey is YPERTNNPZDPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H9NO2.C5H11NO2/c10-9(11)7-6-8-4-2-1-3-5-8;9-8(10)11-6-7-4-2-1-3-5-7;1-5(2,3)8-4(6)7/h1-5H,6-7H2,(H,10,11);1-5H,6H2,(H2,9,10);1-3H3,(H2,6,7).
What are the key properties of benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid?
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid is sourced from PubChem (CID 143560152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).