tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate

C19H25NO5 — CID 122667217

IUPACtert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2cc(CO)c(CO)cc2c1
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-6-7-24-17-5-4-13-8-15(11-21)16(12-22)9-14(13)10-17/h4-5,8-10,21-22H,6-7,11-12H2,1-3H3,(H,20,23)
InChIKeyCFIUDMAHJJBMAA-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate

tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate (PubChem CID 122667217) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
PubChem CID122667217
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2cc(CO)c(CO)cc2c1
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-6-7-24-17-5-4-13-8-15(11-21)16(12-22)9-14(13)10-17/h4-5,8-10,21-22H,6-7,11-12H2,1-3H3,(H,20,23)
InChIKeyCFIUDMAHJJBMAA-UHFFFAOYSA-N
XLogP2.73
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 122451762
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tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
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tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
CID 22631368
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
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tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
2-[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxo-1H-quinolin-3-yl]acetic acid
CID 18462565
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate (CID 122667217) is tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc2cc(CO)c(CO)cc2c1.
What is the InChIKey of tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate?
The InChIKey is CFIUDMAHJJBMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-6-7-24-17-5-4-13-8-15(11-21)16(12-22)9-14(13)10-17/h4-5,8-10,21-22H,6-7,11-12H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate?
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate has a molecular weight of 347.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 122667217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).