tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate

C16H21Cl2NO3 — CID 66896138

IUPACtert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(CO)cc(Cl)c1Cl)C1CC1
InChIInChI=1S/C16H21Cl2NO3/c1-16(2,3)22-15(21)19(12-4-5-12)8-11-6-10(9-20)7-13(17)14(11)18/h6-7,12,20H,4-5,8-9H2,1-3H3
InChIKeyMIQHILZLGPBXQF-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate (PubChem CID 66896138) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate
PubChem CID66896138
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Nametert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(CO)cc(Cl)c1Cl)C1CC1
InChIInChI=1S/C16H21Cl2NO3/c1-16(2,3)22-15(21)19(12-4-5-12)8-11-6-10(9-20)7-13(17)14(11)18/h6-7,12,20H,4-5,8-9H2,1-3H3
InChIKeyMIQHILZLGPBXQF-UHFFFAOYSA-N
XLogP4.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate (CID 66896138) is tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(CO)cc(Cl)c1Cl)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate?
The InChIKey is MIQHILZLGPBXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-16(2,3)22-15(21)19(12-4-5-12)8-11-6-10(9-20)7-13(17)14(11)18/h6-7,12,20H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate has a molecular weight of 346.25 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(hydroxymethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 66896138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).