tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate

C21H33N3O2 — CID 68580369

IUPACtert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate
SMILESCC(CC(NC(=O)OC(C)(C)C)c1ccccc1)N1CC2CNCC2C1
InChIInChI=1S/C21H33N3O2/c1-15(24-13-17-11-22-12-18(17)14-24)10-19(16-8-6-5-7-9-16)23-20(25)26-21(2,3)4/h5-9,15,17-19,22H,10-14H2,1-4H3,(H,23,25)
InChIKeyRTIBISZCWPEBFU-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate

tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate (PubChem CID 68580369) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate
PubChem CID68580369
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Nametert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate
SMILESCC(CC(NC(=O)OC(C)(C)C)c1ccccc1)N1CC2CNCC2C1
InChIInChI=1S/C21H33N3O2/c1-15(24-13-17-11-22-12-18(17)14-24)10-19(16-8-6-5-7-9-16)23-20(25)26-21(2,3)4/h5-9,15,17-19,22H,10-14H2,1-4H3,(H,23,25)
InChIKeyRTIBISZCWPEBFU-UHFFFAOYSA-N
XLogP3.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
CID 58782541
tert-butyl N-[(1S)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate;(2,4-dimethyl-3-pyridinyl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 161345903
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-(3-hydroxy-1,6-diphenylhexyl)carbamate
CID 19963746
tert-butyl N-[3-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-2-[(2-methyl-1-piperidin-4-ylpropyl)amino]-1-phenylethyl]carbamate
CID 69313098
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 71191371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate (CID 68580369) is tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate is CC(CC(NC(=O)OC(C)(C)C)c1ccccc1)N1CC2CNCC2C1.
What is the InChIKey of tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate?
The InChIKey is RTIBISZCWPEBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15(24-13-17-11-22-12-18(17)14-24)10-19(16-8-6-5-7-9-16)23-20(25)26-21(2,3)4/h5-9,15,17-19,22H,10-14H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate?
tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate has a molecular weight of 359.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate is sourced from PubChem (CID 68580369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).