tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate

C17H29F3N2O4 — CID 87036408

IUPACtert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)COCC(F)(F)F)CCCCCC1
InChIInChI=1S/C17H29F3N2O4/c1-15(2,3)26-14(24)22-16(8-6-4-5-7-9-16)11-21-13(23)10-25-12-17(18,19)20/h4-12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyPWHUAHBJCHIJPO-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate (PubChem CID 87036408) has the molecular formula C17H29F3N2O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate
PubChem CID87036408
Molecular FormulaC17H29F3N2O4
Molecular Weight382.42 g/mol
Exact Mass382.21
IUPAC Nametert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)COCC(F)(F)F)CCCCCC1
InChIInChI=1S/C17H29F3N2O4/c1-15(2,3)26-14(24)22-16(8-6-4-5-7-9-16)11-21-13(23)10-25-12-17(18,19)20/h4-12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyPWHUAHBJCHIJPO-UHFFFAOYSA-N
XLogP3.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[(2-cyclopentyloxyacetyl)amino]methyl]cycloheptyl]carbamate
CID 60545517
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate
CID 60545492
N-[[1-(aminomethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212976
tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate
CID 60545414
tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 55967344
tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31863487
tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 31862789
N-[1-(aminomethyl)cyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide;hydrochloride
CID 119565474
tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 55638839
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 111112881
tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31862544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate (CID 87036408) is tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)COCC(F)(F)F)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate?
The InChIKey is PWHUAHBJCHIJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N2O4/c1-15(2,3)26-14(24)22-16(8-6-4-5-7-9-16)11-21-13(23)10-25-12-17(18,19)20/h4-12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate has a molecular weight of 382.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 87036408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).