tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate

C20H29ClFNO3 — CID 164945527

IUPACtert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO)C(C)(C)C
InChIInChI=1S/C20H29ClFNO3/c1-18(2,3)23(17(25)26-19(4,5)6)12-20(10-13(20)11-24)15-9-14(21)7-8-16(15)22/h7-9,13,24H,10-12H2,1-6H3/t13-,20-/m0/s1
InChIKeyOKHRTWNCGLQVBF-RBZFPXEDSA-N
MW385.91 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate

tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (PubChem CID 164945527) has the molecular formula C20H29ClFNO3 and a molecular weight of 385.91 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
PubChem CID164945527
Molecular FormulaC20H29ClFNO3
Molecular Weight385.91 g/mol
Exact Mass385.18
IUPAC Nametert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO)C(C)(C)C
InChIInChI=1S/C20H29ClFNO3/c1-18(2,3)23(17(25)26-19(4,5)6)12-20(10-13(20)11-24)15-9-14(21)7-8-16(15)22/h7-9,13,24H,10-12H2,1-6H3/t13-,20-/m0/s1
InChIKeyOKHRTWNCGLQVBF-RBZFPXEDSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.91
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (CID 164945527) is tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)N(C[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The InChIKey is OKHRTWNCGLQVBF-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H29ClFNO3/c1-18(2,3)23(17(25)26-19(4,5)6)12-20(10-13(20)11-24)15-9-14(21)7-8-16(15)22/h7-9,13,24H,10-12H2,1-6H3/t13-,20-/m0/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate has a molecular weight of 385.91 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 164945527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).