tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate

C26H46N2O3 — CID 166956086

IUPACtert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)CC2CCC(C3CCCCCCCC3)CC2)C1
InChIInChI=1S/C26H46N2O3/c1-26(2,3)31-25(30)28-17-16-23(19-28)27-24(29)18-20-12-14-22(15-13-20)21-10-8-6-4-5-7-9-11-21/h20-23H,4-19H2,1-3H3,(H,27,29)/t20?,22?,23-/m1/s1
InChIKeyQXONDXZMVVNGBX-IQWMQGJTSA-N
MW434.67 g/mol
LogP6.06
Rot. Bonds4

About tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 166956086) has the molecular formula C26H46N2O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID166956086
Molecular FormulaC26H46N2O3
Molecular Weight434.67 g/mol
Exact Mass434.35
IUPAC Nametert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)CC2CCC(C3CCCCCCCC3)CC2)C1
InChIInChI=1S/C26H46N2O3/c1-26(2,3)31-25(30)28-17-16-23(19-28)27-24(29)18-20-12-14-22(15-13-20)21-10-8-6-4-5-7-9-11-21/h20-23H,4-19H2,1-3H3,(H,27,29)/t20?,22?,23-/m1/s1
InChIKeyQXONDXZMVVNGBX-IQWMQGJTSA-N
XLogP6.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate
CID 139459619
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
tert-butyl 4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carboxylate;carbonic acid
CID 67802338
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-(2,2-dimethylpropanoylamino)pyrrolidine-1-carboxylate
CID 171505314
tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 126824092
tert-butyl N-[2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916814
tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
CID 145162230
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 129379096
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate (CID 166956086) is tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)CC2CCC(C3CCCCCCCC3)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is QXONDXZMVVNGBX-IQWMQGJTSA-N. The full InChI is InChI=1S/C26H46N2O3/c1-26(2,3)31-25(30)28-17-16-23(19-28)27-24(29)18-20-12-14-22(15-13-20)21-10-8-6-4-5-7-9-11-21/h20-23H,4-19H2,1-3H3,(H,27,29)/t20?,22?,23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 434.67 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166956086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).