4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid

C18H21NO4 — CID 69452864

IUPAC4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-11-10-12-8-9-15(16(20)21)14-7-5-4-6-13(12)14/h4-9H,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyGUIMQRVQNGJZDE-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.61
Rot. Bonds4

About 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid (PubChem CID 69452864) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
PubChem CID69452864
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-11-10-12-8-9-15(16(20)21)14-7-5-4-6-13(12)14/h4-9H,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyGUIMQRVQNGJZDE-UHFFFAOYSA-N
XLogP3.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl N-[2-(1-ethenylnaphthalen-2-yl)ethyl]carbamate
CID 142472908
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
CID 162788168
tert-butyl N-[[4-(formamidomethyl)naphthalen-1-yl]methyl]carbamate
CID 140632383
CID 6331183
CID 6331183
sodium 3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]dibenzofuran-4-yl]propanoic acid
CID 54608188

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid (CID 69452864) is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid is CC(C)(C)OC(=O)NCCc1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid?
The InChIKey is GUIMQRVQNGJZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-11-10-12-8-9-15(16(20)21)14-7-5-4-6-13(12)14/h4-9H,10-11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid?
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 69452864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).