(3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C19H37N3 — CID 155702594

IUPAC(3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)N1CCC(CN2C[C@@H]3CN(C(C)(C)C)C[C@@H]3C2)CC1
InChIInChI=1S/C19H37N3/c1-15(2)21-8-6-16(7-9-21)10-20-11-17-13-22(19(3,4)5)14-18(17)12-20/h15-18H,6-14H2,1-5H3/t17-,18+
InChIKeyUOSHRBAIKLNUHM-HDICACEKSA-N
MW307.53 g/mol
LogP2.77
Rot. Bonds3

About (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 155702594) has the molecular formula C19H37N3 and a molecular weight of 307.53 g/mol. Its IUPAC name is (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID155702594
Molecular FormulaC19H37N3
Molecular Weight307.53 g/mol
Exact Mass307.30
IUPAC Name(3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)N1CCC(CN2C[C@@H]3CN(C(C)(C)C)C[C@@H]3C2)CC1
InChIInChI=1S/C19H37N3/c1-15(2)21-8-6-16(7-9-21)10-20-11-17-13-22(19(3,4)5)14-18(17)12-20/h15-18H,6-14H2,1-5H3/t17-,18+
InChIKeyUOSHRBAIKLNUHM-HDICACEKSA-N
XLogP2.77
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

5-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 164782571
5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-8-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 167617800
1-tert-butyl-4-[1-[(1-propan-2-ylpiperidin-4-yl)methyl]azetidin-3-yl]piperazine
CID 172511550
1-[(1-tert-butylpiperidin-4-yl)methyl]-4-propan-2-ylpiperazine
CID 139475378
5-(3-methylbutyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 174286180
5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 156551163
2,6-dimethyl-1-propan-2-yl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 167417683
2-[(1-tert-butylpiperidin-4-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
CID 170669704
2-tert-butyl-7-propan-2-yl-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 156551467
4-ethoxy-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine
CID 171070473
ethane;N-methyl-N,1-bis[(1-propan-2-ylpiperidin-4-yl)methyl]azetidin-3-amine
CID 155702576
1-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]-4-propan-2-ylpiperazine
CID 146520434

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 155702594) is (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)N1CCC(CN2C[C@@H]3CN(C(C)(C)C)C[C@@H]3C2)CC1.
What is the InChIKey of (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is UOSHRBAIKLNUHM-HDICACEKSA-N. The full InChI is InChI=1S/C19H37N3/c1-15(2)21-8-6-16(7-9-21)10-20-11-17-13-22(19(3,4)5)14-18(17)12-20/h15-18H,6-14H2,1-5H3/t17-,18+.
What are the key properties of (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 307.53 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-tert-butyl-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 155702594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).