tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate

C17H21N5O3S — CID 58252153

IUPACtert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
SMILES[C-]#[N+]c1ccc([C@]23CNC[C@H]2C(=O)N(C)C(NC(=O)OC(C)(C)C)=N3)s1
InChIInChI=1S/C17H21N5O3S/c1-16(2,3)25-15(24)20-14-21-17(11-6-7-12(18-4)26-11)9-19-8-10(17)13(23)22(14)5/h6-7,10,19H,8-9H2,1-3,5H3,(H,20,21,24)/t10-,17-/m0/s1
InChIKeyRFZFDDXCNUOAMD-BTDLBPIBSA-N
MW375.45 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate

tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate (PubChem CID 58252153) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
PubChem CID58252153
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Nametert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
SMILES[C-]#[N+]c1ccc([C@]23CNC[C@H]2C(=O)N(C)C(NC(=O)OC(C)(C)C)=N3)s1
InChIInChI=1S/C17H21N5O3S/c1-16(2,3)25-15(24)20-14-21-17(11-6-7-12(18-4)26-11)9-19-8-10(17)13(23)22(14)5/h6-7,10,19H,8-9H2,1-3,5H3,(H,20,21,24)/t10-,17-/m0/s1
InChIKeyRFZFDDXCNUOAMD-BTDLBPIBSA-N
XLogP2.07
TPSA87.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate (CID 58252153) is tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate is [C-]#[N+]c1ccc([C@]23CNC[C@H]2C(=O)N(C)C(NC(=O)OC(C)(C)C)=N3)s1.
What is the InChIKey of tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The InChIKey is RFZFDDXCNUOAMD-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-16(2,3)25-15(24)20-14-21-17(11-6-7-12(18-4)26-11)9-19-8-10(17)13(23)22(14)5/h6-7,10,19H,8-9H2,1-3,5H3,(H,20,21,24)/t10-,17-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate has a molecular weight of 375.45 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 58252153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).