tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate

C22H27F6N3O3 — CID 123681201

IUPACtert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CNCC2(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H27F6N3O3/c1-19(2,3)34-18(33)31-16-7-15-10-29-11-20(15,8-16)17(32)30-9-12-4-13(21(23,24)25)6-14(5-12)22(26,27)28/h4-6,15-16,29H,7-11H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyUUUVFBJRHCJCAR-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate

tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate (PubChem CID 123681201) has the molecular formula C22H27F6N3O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate
PubChem CID123681201
Molecular FormulaC22H27F6N3O3
Molecular Weight495.46 g/mol
Exact Mass495.20
IUPAC Nametert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CNCC2(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H27F6N3O3/c1-19(2,3)34-18(33)31-16-7-15-10-29-11-20(15,8-16)17(32)30-9-12-4-13(21(23,24)25)6-14(5-12)22(26,27)28/h4-6,15-16,29H,7-11H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyUUUVFBJRHCJCAR-UHFFFAOYSA-N
XLogP4.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-5,5-difluoropiperidin-3-yl]carbamate
CID 97291627
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(ethylamino)-2-propan-2-ylpyrrolidine-2-carboxamide
CID 143094187
3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 152800151
tert-butyl N-[(3S,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 99646092
tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate
CID 69173106
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 86644328
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[(7S)-5-azaspiro[2.5]octan-7-yl]carbamate
CID 71206020
tert-butyl N-[(3aR,5R,6aR)-2-cyano-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]carbamate
CID 131732813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate (CID 123681201) is tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate is CC(C)(C)OC(=O)NC1CC2CNCC2(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate?
The InChIKey is UUUVFBJRHCJCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F6N3O3/c1-19(2,3)34-18(33)31-16-7-15-10-29-11-20(15,8-16)17(32)30-9-12-4-13(21(23,24)25)6-14(5-12)22(26,27)28/h4-6,15-16,29H,7-11H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate?
tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate has a molecular weight of 495.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3a-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]carbamate is sourced from PubChem (CID 123681201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).