(4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one

C22H34N2O3 — CID 70952506

IUPAC(4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCCC[C@@H]2N1C1CCN(C2CC(=COCC3CC3)C2)CC1
InChIInChI=1S/C22H34N2O3/c25-22-15-27-21-4-2-1-3-20(21)24(22)18-7-9-23(10-8-18)19-11-17(12-19)14-26-13-16-5-6-16/h14,16,18-21H,1-13,15H2/b17-14-/t19?,20-,21-/m0/s1
InChIKeyPUILUZXGIRIMLB-WOTCHTJMSA-N
MW374.53 g/mol
LogP3.09
Rot. Bonds5

About (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one

(4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one (PubChem CID 70952506) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one
PubChem CID70952506
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name(4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCCC[C@@H]2N1C1CCN(C2CC(=COCC3CC3)C2)CC1
InChIInChI=1S/C22H34N2O3/c25-22-15-27-21-4-2-1-3-20(21)24(22)18-7-9-23(10-8-18)19-11-17(12-19)14-26-13-16-5-6-16/h14,16,18-21H,1-13,15H2/b17-14-/t19?,20-,21-/m0/s1
InChIKeyPUILUZXGIRIMLB-WOTCHTJMSA-N
XLogP3.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one (CID 70952506) is (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one is O=C1CO[C@H]2CCCC[C@@H]2N1C1CCN(C2CC(=COCC3CC3)C2)CC1.
What is the InChIKey of (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one?
The InChIKey is PUILUZXGIRIMLB-WOTCHTJMSA-N. The full InChI is InChI=1S/C22H34N2O3/c25-22-15-27-21-4-2-1-3-20(21)24(22)18-7-9-23(10-8-18)19-11-17(12-19)14-26-13-16-5-6-16/h14,16,18-21H,1-13,15H2/b17-14-/t19?,20-,21-/m0/s1.
What are the key properties of (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one?
(4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one has a molecular weight of 374.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[1-[3-(cyclopropylmethoxymethylidene)cyclobutyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one is sourced from PubChem (CID 70952506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).