(3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C21H29N3O3 — CID 136502350

IUPAC(3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)(C)[C@H]1OC[C@@H]2C(O)=C(/C(=N/CCCCN)c3ccccc3)C(=O)N21
InChIInChI=1S/C21H29N3O3/c1-21(2,3)20-24-15(13-27-20)18(25)16(19(24)26)17(23-12-8-7-11-22)14-9-5-4-6-10-14/h4-6,9-10,15,20,25H,7-8,11-13,22H2,1-3H3/b23-17+/t15-,20-/m1/s1
InChIKeyBQLGWBNTMXGMIP-OBEMWNBASA-N
MW371.48 g/mol
LogP2.64
Rot. Bonds6

About (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 136502350) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID136502350
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)(C)[C@H]1OC[C@@H]2C(O)=C(/C(=N/CCCCN)c3ccccc3)C(=O)N21
InChIInChI=1S/C21H29N3O3/c1-21(2,3)20-24-15(13-27-20)18(25)16(19(24)26)17(23-12-8-7-11-22)14-9-5-4-6-10-14/h4-6,9-10,15,20,25H,7-8,11-13,22H2,1-3H3/b23-17+/t15-,20-/m1/s1
InChIKeyBQLGWBNTMXGMIP-OBEMWNBASA-N
XLogP2.64
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 136502350) is (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)(C)[C@H]1OC[C@@H]2C(O)=C(/C(=N/CCCCN)c3ccccc3)C(=O)N21.
What is the InChIKey of (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is BQLGWBNTMXGMIP-OBEMWNBASA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)20-24-15(13-27-20)18(25)16(19(24)26)17(23-12-8-7-11-22)14-9-5-4-6-10-14/h4-6,9-10,15,20,25H,7-8,11-13,22H2,1-3H3/b23-17+/t15-,20-/m1/s1.
What are the key properties of (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 371.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-6-[N-(4-aminobutyl)-C-phenylcarbonimidoyl]-3-tert-butyl-7-hydroxy-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 136502350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).