tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate

C15H21ClFNO3 — CID 107897656

IUPACtert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-8-11(9-19)6-10-4-5-12(16)13(17)7-10/h4-5,7,11,19H,6,8-9H2,1-3H3,(H,18,20)
InChIKeyCZMBRQIEBISVHD-UHFFFAOYSA-N
MW317.79 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate

tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate (PubChem CID 107897656) has the molecular formula C15H21ClFNO3 and a molecular weight of 317.79 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
PubChem CID107897656
Molecular FormulaC15H21ClFNO3
Molecular Weight317.79 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-8-11(9-19)6-10-4-5-12(16)13(17)7-10/h4-5,7,11,19H,6,8-9H2,1-3H3,(H,18,20)
InChIKeyCZMBRQIEBISVHD-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate (CID 107897656) is tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(CO)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate?
The InChIKey is CZMBRQIEBISVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-8-11(9-19)6-10-4-5-12(16)13(17)7-10/h4-5,7,11,19H,6,8-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate has a molecular weight of 317.79 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 107897656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).