benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C19H23N3O4 — CID 90913461

IUPACbenzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H]2CC[C@@H](CCOC=O)N2C(N)=N1
InChIInChI=1S/C19H23N3O4/c1-13-17(18(24)26-11-14-5-3-2-4-6-14)16-8-7-15(9-10-25-12-23)22(16)19(20)21-13/h2-6,12,15-16H,7-11H2,1H3,(H2,20,21)/t15-,16-/m0/s1
InChIKeyDEXOMHWDKHFCQF-HOTGVXAUSA-N
MW357.41 g/mol
LogP1.73
Rot. Bonds7

About benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 90913461) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID90913461
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namebenzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H]2CC[C@@H](CCOC=O)N2C(N)=N1
InChIInChI=1S/C19H23N3O4/c1-13-17(18(24)26-11-14-5-3-2-4-6-14)16-8-7-15(9-10-25-12-23)22(16)19(20)21-13/h2-6,12,15-16H,7-11H2,1H3,(H2,20,21)/t15-,16-/m0/s1
InChIKeyDEXOMHWDKHFCQF-HOTGVXAUSA-N
XLogP1.73
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 177458123
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 90708006
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate
CID 22970140
benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate
CID 164675398
benzyl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325866
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
benzyl 3-cyclohexyl-5-methyl-1-phenylpyrazole-4-carboxylate
CID 134951291
benzyl formate;2-methylazetidine
CID 159394402
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 90913461) is benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H]2CC[C@@H](CCOC=O)N2C(N)=N1.
What is the InChIKey of benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is DEXOMHWDKHFCQF-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13-17(18(24)26-11-14-5-3-2-4-6-14)16-8-7-15(9-10-25-12-23)22(16)19(20)21-13/h2-6,12,15-16H,7-11H2,1H3,(H2,20,21)/t15-,16-/m0/s1.
What are the key properties of benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7S)-1-amino-7-(2-formyloxyethyl)-3-methyl-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 90913461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).