tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate

C17H25NO5 — CID 171884784

IUPACtert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C=O)cc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5/c1-11-5-6-12(10-19)9-13(11)15(21)14(20)7-8-18-16(22)23-17(2,3)4/h5-6,9-10,14-15,20-21H,7-8H2,1-4H3,(H,18,22)
InChIKeyNEKTXKJIUJBLPM-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.12
Rot. Bonds6

About tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884784) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884784
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C=O)cc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5/c1-11-5-6-12(10-19)9-13(11)15(21)14(20)7-8-18-16(22)23-17(2,3)4/h5-6,9-10,14-15,20-21H,7-8H2,1-4H3,(H,18,22)
InChIKeyNEKTXKJIUJBLPM-UHFFFAOYSA-N
XLogP2.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[4-(3-fluoro-5-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884760
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884753
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882953
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
CID 171861977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171884784) is tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1ccc(C=O)cc1C(O)C(O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is NEKTXKJIUJBLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11-5-6-12(10-19)9-13(11)15(21)14(20)7-8-18-16(22)23-17(2,3)4/h5-6,9-10,14-15,20-21H,7-8H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).