(4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C16H25N3O3 — CID 97402736

IUPAC(4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESO=C(NC1CC1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CCCC1
InChIInChI=1S/C16H25N3O3/c20-15-10-22-14-9-18(16(21)17-12-5-6-12)8-13(14)19(15)7-11-3-1-2-4-11/h11-14H,1-10H2,(H,17,21)/t13-,14-/m1/s1
InChIKeyDORHZFXHRKBLGC-ZIAGYGMSSA-N
MW307.39 g/mol
LogP0.96
Rot. Bonds3

About (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 97402736) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID97402736
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESO=C(NC1CC1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CCCC1
InChIInChI=1S/C16H25N3O3/c20-15-10-22-14-9-18(16(21)17-12-5-6-12)8-13(14)19(15)7-11-3-1-2-4-11/h11-14H,1-10H2,(H,17,21)/t13-,14-/m1/s1
InChIKeyDORHZFXHRKBLGC-ZIAGYGMSSA-N
XLogP0.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 97402736) is (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is O=C(NC1CC1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CCCC1.
What is the InChIKey of (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is DORHZFXHRKBLGC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H25N3O3/c20-15-10-22-14-9-18(16(21)17-12-5-6-12)8-13(14)19(15)7-11-3-1-2-4-11/h11-14H,1-10H2,(H,17,21)/t13-,14-/m1/s1.
What are the key properties of (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 307.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 97402736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).