methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate

C22H37N3O2 — CID 130208972

IUPACmethyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1[C@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1
InChIInChI=1S/C22H37N3O2/c1-14-18(21(2,3)4)17-12-15(13-25(17)20(23-14)22(5,6)7)24-11-9-10-16(24)19(26)27-8/h14-16H,9-13H2,1-8H3/t14-,15-,16?/m0/s1
InChIKeyLUULVUHJSAWUMS-KSCSMHSMSA-N
MW375.56 g/mol
LogP3.85
Rot. Bonds2

About methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate

methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate (PubChem CID 130208972) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate
PubChem CID130208972
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Namemethyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1[C@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1
InChIInChI=1S/C22H37N3O2/c1-14-18(21(2,3)4)17-12-15(13-25(17)20(23-14)22(5,6)7)24-11-9-10-16(24)19(26)27-8/h14-16H,9-13H2,1-8H3/t14-,15-,16?/m0/s1
InChIKeyLUULVUHJSAWUMS-KSCSMHSMSA-N
XLogP3.85
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid
CID 130208968
N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
CID 130208882
N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide
CID 130208883
(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile
CID 130208855
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate
CID 134324883
1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
CID 130208932
methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
CID 178021629
(6S)-3-[4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 146192944
tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
CID 115537275
methyl 1-(2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 62027090
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate (CID 130208972) is methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1[C@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1.
What is the InChIKey of methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate?
The InChIKey is LUULVUHJSAWUMS-KSCSMHSMSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-14-18(21(2,3)4)17-12-15(13-25(17)20(23-14)22(5,6)7)24-11-9-10-16(24)19(26)27-8/h14-16H,9-13H2,1-8H3/t14-,15-,16?/m0/s1.
What are the key properties of methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate?
methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate has a molecular weight of 375.56 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130208972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).