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

C20H31N3O2 — CID 58782541

IUPACtert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCN1CC2CNCC2C1)c1ccccc1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)22-18(15-7-5-4-6-8-15)9-10-23-13-16-11-21-12-17(16)14-23/h4-8,16-18,21H,9-14H2,1-3H3,(H,22,24)/t16?,17?,18-/m1/s1
InChIKeyPKEBGVAAEZYFCV-DAWZGUTISA-N
MW345.49 g/mol
LogP2.79
Rot. Bonds5

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

tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate (PubChem CID 58782541) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
PubChem CID58782541
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCN1CC2CNCC2C1)c1ccccc1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)22-18(15-7-5-4-6-8-15)9-10-23-13-16-11-21-12-17(16)14-23/h4-8,16-18,21H,9-14H2,1-3H3,(H,22,24)/t16?,17?,18-/m1/s1
InChIKeyPKEBGVAAEZYFCV-DAWZGUTISA-N
XLogP2.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylbutyl]carbamate
CID 68580369
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
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-pyridin-3-ylpropyl]carbamate
CID 69150119
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-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate
CID 143350129
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCN1CC2CNCC2C1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate?
The InChIKey is PKEBGVAAEZYFCV-DAWZGUTISA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)22-18(15-7-5-4-6-8-15)9-10-23-13-16-11-21-12-17(16)14-23/h4-8,16-18,21H,9-14H2,1-3H3,(H,22,24)/t16?,17?,18-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate?
tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate has a molecular weight of 345.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate is sourced from PubChem (CID 58782541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).