tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate

C20H28N2O5 — CID 166320391

IUPACtert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate
SMILESCc1ccc(C(=O)NC2CC(NC(=O)OC(C)(C)C)C23CCC3)c(O)c1O
InChIInChI=1S/C20H28N2O5/c1-11-6-7-12(16(24)15(11)23)17(25)21-13-10-14(20(13)8-5-9-20)22-18(26)27-19(2,3)4/h6-7,13-14,23-24H,5,8-10H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyKLDBXIXHUMVKJB-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate

tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate (PubChem CID 166320391) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate
PubChem CID166320391
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate
SMILESCc1ccc(C(=O)NC2CC(NC(=O)OC(C)(C)C)C23CCC3)c(O)c1O
InChIInChI=1S/C20H28N2O5/c1-11-6-7-12(16(24)15(11)23)17(25)21-13-10-14(20(13)8-5-9-20)22-18(26)27-19(2,3)4/h6-7,13-14,23-24H,5,8-10H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyKLDBXIXHUMVKJB-UHFFFAOYSA-N
XLogP2.97
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate (CID 166320391) is tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate is Cc1ccc(C(=O)NC2CC(NC(=O)OC(C)(C)C)C23CCC3)c(O)c1O.
What is the InChIKey of tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate?
The InChIKey is KLDBXIXHUMVKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-11-6-7-12(16(24)15(11)23)17(25)21-13-10-14(20(13)8-5-9-20)22-18(26)27-19(2,3)4/h6-7,13-14,23-24H,5,8-10H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate?
tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate has a molecular weight of 376.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2,3-dihydroxy-4-methylbenzoyl)amino]spiro[3.3]heptan-3-yl]carbamate is sourced from PubChem (CID 166320391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).