tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate

C16H27N5O2 — CID 148684222

IUPACtert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](/N=C2\NC=NC3CCNCC23)C1
InChIInChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)21-7-5-11(9-21)20-14-12-8-17-6-4-13(12)18-10-19-14/h10-13,17H,4-9H2,1-3H3,(H,18,19,20)/t11-,12?,13?/m0/s1
InChIKeyNSFFMPFLNKEPFJ-HIFPTAJRSA-N
MW321.43 g/mol
LogP1.00
Rot. Bonds1

About tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate (PubChem CID 148684222) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate
PubChem CID148684222
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Nametert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](/N=C2\NC=NC3CCNCC23)C1
InChIInChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)21-7-5-11(9-21)20-14-12-8-17-6-4-13(12)18-10-19-14/h10-13,17H,4-9H2,1-3H3,(H,18,19,20)/t11-,12?,13?/m0/s1
InChIKeyNSFFMPFLNKEPFJ-HIFPTAJRSA-N
XLogP1.00
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66786184
tert-butyl (3R)-3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66786185
tert-butyl 3-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl)piperidine-1-carboxylate
CID 117966280
Tert-butyl 2-(2-imino-6-methylpiperazine-1-carboximidoyl)pyrrolidine-1-carboxylate
CID 145316463
tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate
CID 163739249
tert-butyl 2-[1-(2-propan-2-yl-4,5-dihydro-1H-imidazol-5-yl)propan-2-yl]-4,5-dihydroimidazole-1-carboxylate
CID 164099056
Tert-butyl 5-(cyclopentylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379586
Tert-butyl 5-(tert-butylamino)-1,4,8-triazaspiro[5.5]undec-4-ene-8-carboxylate
CID 71695087
tert-Butyl 4-methyl-2,5,7,11-tetraazatricyclo[7.4.0.0,2,6]tridec-5-ene-11-carboxylate
CID 103281671
tert-Butyl 2,5,7,11-tetraazatricyclo[7.4.0.0,2,6]tridec-5-ene-11-carboxylate
CID 103314743
tert-butyl 6-[(1-ethylpyrrolidin-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397891
tert-butyl 6-[(1-methylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397916

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate (CID 148684222) is tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](/N=C2\NC=NC3CCNCC23)C1.
What is the InChIKey of tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate?
The InChIKey is NSFFMPFLNKEPFJ-HIFPTAJRSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)21-7-5-11(9-21)20-14-12-8-17-6-4-13(12)18-10-19-14/h10-13,17H,4-9H2,1-3H3,(H,18,19,20)/t11-,12?,13?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-ylideneamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 148684222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).