tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate

C16H22BrNO3 — CID 162369960

IUPACtert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate
SMILESCOc1cc(Br)cc(N(CC2CC2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18(10-11-5-6-11)13-7-12(17)8-14(9-13)20-4/h7-9,11H,5-6,10H2,1-4H3
InChIKeySRYSVNADMSMNNN-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate

tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate (PubChem CID 162369960) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate
PubChem CID162369960
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate
SMILESCOc1cc(Br)cc(N(CC2CC2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18(10-11-5-6-11)13-7-12(17)8-14(9-13)20-4/h7-9,11H,5-6,10H2,1-4H3
InChIKeySRYSVNADMSMNNN-UHFFFAOYSA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate (CID 162369960) is tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate is COc1cc(Br)cc(N(CC2CC2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate?
The InChIKey is SRYSVNADMSMNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18(10-11-5-6-11)13-7-12(17)8-14(9-13)20-4/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate?
tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate has a molecular weight of 356.26 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 162369960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).