tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate

C20H29BrN2O3 — CID 31862544

IUPACtert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)c2ccccc2Br)CCCCCC1
InChIInChI=1S/C20H29BrN2O3/c1-19(2,3)26-18(25)23-20(12-8-4-5-9-13-20)14-22-17(24)15-10-6-7-11-16(15)21/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCCJCULCVMDYNMS-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate (PubChem CID 31862544) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
PubChem CID31862544
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Nametert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)c2ccccc2Br)CCCCCC1
InChIInChI=1S/C20H29BrN2O3/c1-19(2,3)26-18(25)23-20(12-8-4-5-9-13-20)14-22-17(24)15-10-6-7-11-16(15)21/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCCJCULCVMDYNMS-UHFFFAOYSA-N
XLogP4.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate (CID 31862544) is tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)c2ccccc2Br)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate?
The InChIKey is CCJCULCVMDYNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-19(2,3)26-18(25)23-20(12-8-4-5-9-13-20)14-22-17(24)15-10-6-7-11-16(15)21/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate has a molecular weight of 425.37 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 31862544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).