tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate

C20H27ClN2O4 — CID 177211615

IUPACtert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CC(NC(=O)COc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C20H27ClN2O4/c1-19(2,3)27-18(25)23-15-10-20(11-15)8-14(9-20)22-17(24)12-26-16-6-4-13(21)5-7-16/h4-7,14-15H,8-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyLWQOJOHFNLEINX-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate

tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate (PubChem CID 177211615) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate
PubChem CID177211615
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Nametert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CC(NC(=O)COc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C20H27ClN2O4/c1-19(2,3)27-18(25)23-15-10-20(11-15)8-14(9-20)22-17(24)12-26-16-6-4-13(21)5-7-16/h4-7,14-15H,8-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyLWQOJOHFNLEINX-UHFFFAOYSA-N
XLogP3.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
2-(4-chlorophenoxy)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetamide
CID 46467019
2-(4-chlorophenoxy)-N-(3-methylcyclopentyl)acetamide
CID 90888344
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 139517667
tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 137399628
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-ethynylphenoxy)acetamide
CID 90446748
tert-butyl N-[6-(pyridin-4-ylmethyl)spiro[3.3]heptan-2-yl]carbamate
CID 166834794
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110229
tert-butyl N-(6-aminospiro[3.3]heptan-2-yl)carbamate;hydrochloride
CID 146082168
tert-butyl N-(2-oxospiro[3.3]heptan-6-yl)carbamate
CID 39872257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate (CID 177211615) is tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate is CC(C)(C)OC(=O)NC1CC2(CC(NC(=O)COc3ccc(Cl)cc3)C2)C1.
What is the InChIKey of tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate?
The InChIKey is LWQOJOHFNLEINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-19(2,3)27-18(25)23-15-10-20(11-15)8-14(9-20)22-17(24)12-26-16-6-4-13(21)5-7-16/h4-7,14-15H,8-12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate?
tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate has a molecular weight of 394.90 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate is sourced from PubChem (CID 177211615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).