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

C16H27N3O3 — CID 56775228

IUPAC(4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C16H27N3O3/c1-2-17-16(21)18-9-13-14(10-18)22-11-15(20)19(13)8-12-6-4-3-5-7-12/h12-14H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyVBPHZBZOJFTZBQ-KGLIPLIRSA-N
MW309.41 g/mol
LogP1.21
Rot. Bonds3

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

(4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 56775228) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID56775228
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C16H27N3O3/c1-2-17-16(21)18-9-13-14(10-18)22-11-15(20)19(13)8-12-6-4-3-5-7-12/h12-14H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyVBPHZBZOJFTZBQ-KGLIPLIRSA-N
XLogP1.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aS)-4-(cyclohexylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774999
(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775239
(4aR,7aS)-N-ethyl-3-oxo-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775296
(4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775317
(4aR,7aR)-4-(2-methylpropyl)-3-oxo-N-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97508897
2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775361
(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775219
(2S)-2-ethyl-N-(4-ethylcyclohexyl)-3-oxo-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 164632228
N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide
CID 125238425
(4aS,7aS)-4-(cyclopentylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 125252970
(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 134689167
(4aR,7aS)-6-cyclohexylhexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one
CID 56774941

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 56775228) is (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is CCNC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is VBPHZBZOJFTZBQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-2-17-16(21)18-9-13-14(10-18)22-11-15(20)19(13)8-12-6-4-3-5-7-12/h12-14H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 56775228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).